1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane

C114H249FN22O4S — CID 158953578

IUPAC1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane
SMILESCC(C)(C)N1CCC(N)CC1.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CC(C)(C)N1CC[C@@H](N)C1.CC(C)N1CCCOCC1.CC(C)N1CCN(C(C)(C)C)CC1.CC(C)N1CC[C@@H](N(C)C)[C@@H](F)C1.CC(C)N1C[C@@H](C)N[C@@H](C)C1.CC(C)N1C[C@@H](C)O[C@@H](C)C1.CCN1CCN(C(C)(C)C)CC1.CN(C)C1CCN(C(C)(C)C)CC1.CN(C)[C@H]1CCN(C(C)(C)C)C1.CNC1CCN(C(C)(C)C)CC1
InChIInChI=1S/2C11H24N2.C10H21FN2.3C10H22N2.C9H20N2O2S.2C9H20N2.C9H19NO.C8H18N2.C8H17NO/c1-11(2,3)13-8-6-10(7-9-13)12(4)5;1-10(2)12-6-8-13(9-7-12)11(3,4)5;1-8(2)13-6-5-10(12(3)4)9(11)7-13;1-10(2,3)12-7-6-9(8-12)11(4)5;1-10(2,3)12-7-5-9(11-4)6-8-12;1-5-11-6-8-12(9-7-11)10(2,3)4;1-9(2,3)10-5-7-11(8-6-10)14(4,12)13;1-7(2)11-5-8(3)10-9(4)6-11;1-9(2,3)11-6-4-8(10)5-7-11;1-7(2)10-5-8(3)11-9(4)6-10;1-8(2,3)10-5-4-7(9)6-10;1-8(2)9-4-3-6-10-7-5-9/h2*10H,6-9H2,1-5H3;8-10H,5-7H2,1-4H3;9H,6-8H2,1-5H3;9,11H,5-8H2,1-4H3;5-9H2,1-4H3;5-8H2,1-4H3;7-10H,5-6H2,1-4H3;8H,4-7,10H2,1-3H3;7-9H,5-6H2,1-4H3;7H,4-6,9H2,1-3H3;8H,3-7H2,1-2H3/t;;9-,10+;9-;;;;8-,9+;;8-,9+;7-;/m..00......1./s1
InChIKeyJLSPNMFSYDVVJG-CRBJFEPHSA-N
MW2043.46 g/mol
LogP15.39
Rot. Bonds11

About 1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane

1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane (PubChem CID 158953578) has the molecular formula C114H249FN22O4S and a molecular weight of 2043.46 g/mol. Its IUPAC name is 1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane.

Molecular Properties

Compound Name1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane
PubChem CID158953578
Molecular FormulaC114H249FN22O4S
Molecular Weight2043.46 g/mol
Exact Mass2041.97
IUPAC Name1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane
SMILESCC(C)(C)N1CCC(N)CC1.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CC(C)(C)N1CC[C@@H](N)C1.CC(C)N1CCCOCC1.CC(C)N1CCN(C(C)(C)C)CC1.CC(C)N1CC[C@@H](N(C)C)[C@@H](F)C1.CC(C)N1C[C@@H](C)N[C@@H](C)C1.CC(C)N1C[C@@H](C)O[C@@H](C)C1.CCN1CCN(C(C)(C)C)CC1.CN(C)C1CCN(C(C)(C)C)CC1.CN(C)[C@H]1CCN(C(C)(C)C)C1.CNC1CCN(C(C)(C)C)CC1
InChIInChI=1S/2C11H24N2.C10H21FN2.3C10H22N2.C9H20N2O2S.2C9H20N2.C9H19NO.C8H18N2.C8H17NO/c1-11(2,3)13-8-6-10(7-9-13)12(4)5;1-10(2)12-6-8-13(9-7-12)11(3,4)5;1-8(2)13-6-5-10(12(3)4)9(11)7-13;1-10(2,3)12-7-6-9(8-12)11(4)5;1-10(2,3)12-7-5-9(11-4)6-8-12;1-5-11-6-8-12(9-7-11)10(2,3)4;1-9(2,3)10-5-7-11(8-6-10)14(4,12)13;1-7(2)11-5-8(3)10-9(4)6-11;1-9(2,3)11-6-4-8(10)5-7-11;1-7(2)10-5-8(3)11-9(4)6-10;1-8(2,3)10-5-4-7(9)6-10;1-8(2)9-4-3-6-10-7-5-9/h2*10H,6-9H2,1-5H3;8-10H,5-7H2,1-4H3;9H,6-8H2,1-5H3;9,11H,5-8H2,1-4H3;5-9H2,1-4H3;5-8H2,1-4H3;7-10H,5-6H2,1-4H3;8H,4-7,10H2,1-3H3;7-9H,5-6H2,1-4H3;7H,4-6,9H2,1-3H3;8H,3-7H2,1-2H3/t;;9-,10+;9-;;;;8-,9+;;8-,9+;7-;/m..00......1./s1
InChIKeyJLSPNMFSYDVVJG-CRBJFEPHSA-N
XLogP15.39
TPSA187.02 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds11
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002043.46
LogP ≤ 515.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze 1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane?
The IUPAC name of 1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane (CID 158953578) is 1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane.
What is the SMILES notation for 1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane?
The canonical SMILES for 1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane is CC(C)(C)N1CCC(N)CC1.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CC(C)(C)N1CC[C@@H](N)C1.CC(C)N1CCCOCC1.CC(C)N1CCN(C(C)(C)C)CC1.CC(C)N1CC[C@@H](N(C)C)[C@@H](F)C1.CC(C)N1C[C@@H](C)N[C@@H](C)C1.CC(C)N1C[C@@H](C)O[C@@H](C)C1.CCN1CCN(C(C)(C)C)CC1.CN(C)C1CCN(C(C)(C)C)CC1.CN(C)[C@H]1CCN(C(C)(C)C)C1.CNC1CCN(C(C)(C)C)CC1.
What is the InChIKey of 1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane?
The InChIKey is JLSPNMFSYDVVJG-CRBJFEPHSA-N. The full InChI is InChI=1S/2C11H24N2.C10H21FN2.3C10H22N2.C9H20N2O2S.2C9H20N2.C9H19NO.C8H18N2.C8H17NO/c1-11(2,3)13-8-6-10(7-9-13)12(4)5;1-10(2)12-6-8-13(9-7-12)11(3,4)5;1-8(2)13-6-5-10(12(3)4)9(11)7-13;1-10(2,3)12-7-6-9(8-12)11(4)5;1-10(2,3)12-7-5-9(11-4)6-8-12;1-5-11-6-8-12(9-7-11)10(2,3)4;1-9(2,3)10-5-7-11(8-6-10)14(4,12)13;1-7(2)11-5-8(3)10-9(4)6-11;1-9(2,3)11-6-4-8(10)5-7-11;1-7(2)10-5-8(3)11-9(4)6-10;1-8(2,3)10-5-4-7(9)6-10;1-8(2)9-4-3-6-10-7-5-9/h2*10H,6-9H2,1-5H3;8-10H,5-7H2,1-4H3;9H,6-8H2,1-5H3;9,11H,5-8H2,1-4H3;5-9H2,1-4H3;5-8H2,1-4H3;7-10H,5-6H2,1-4H3;8H,4-7,10H2,1-3H3;7-9H,5-6H2,1-4H3;7H,4-6,9H2,1-3H3;8H,3-7H2,1-2H3/t;;9-,10+;9-;;;;8-,9+;;8-,9+;7-;/m..00......1./s1.
What are the key properties of 1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane?
1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane has a molecular weight of 2043.46 g/mol, XLogP of 15.39, 11 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N,N-dimethylpiperidin-4-amine;(3S)-1-tert-butyl-N,N-dimethylpyrrolidin-3-amine;1-tert-butyl-4-ethylpiperazine;1-tert-butyl-N-methylpiperidin-4-amine;1-tert-butyl-4-methylsulfonylpiperazine;1-tert-butylpiperidin-4-amine;1-tert-butyl-4-propan-2-ylpiperazine;(3R)-1-tert-butylpyrrolidin-3-amine;(2R,6S)-2,6-dimethyl-4-propan-2-ylmorpholine;(3S,5R)-3,5-dimethyl-1-propan-2-ylpiperazine;(3S,4R)-3-fluoro-N,N-dimethyl-1-propan-2-ylpiperidin-4-amine;4-propan-2-yl-1,4-oxazepane is sourced from PubChem (CID 158953578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).