1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine

C21H44N2 — CID 158842158

IUPAC1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine
SMILESCC(C)(C)N1CCCCCC1.C[C@@H]1C[C@H](C)CN(C(C)(C)C)C1
InChIInChI=1S/C11H23N.C10H21N/c1-9-6-10(2)8-12(7-9)11(3,4)5;1-10(2,3)11-8-6-4-5-7-9-11/h9-10H,6-8H2,1-5H3;4-9H2,1-3H3/t9-,10+;
InChIKeyIYJLSZSRBPSVIM-JMVWIVNTSA-N
MW324.60 g/mol
LogP5.42
Rot. Bonds

About 1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine

1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine (PubChem CID 158842158) has the molecular formula C21H44N2 and a molecular weight of 324.60 g/mol. Its IUPAC name is 1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine.

Molecular Properties

Compound Name1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine
PubChem CID158842158
Molecular FormulaC21H44N2
Molecular Weight324.60 g/mol
Exact Mass324.35
IUPAC Name1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine
SMILESCC(C)(C)N1CCCCCC1.C[C@@H]1C[C@H](C)CN(C(C)(C)C)C1
InChIInChI=1S/C11H23N.C10H21N/c1-9-6-10(2)8-12(7-9)11(3,4)5;1-10(2,3)11-8-6-4-5-7-9-11/h9-10H,6-8H2,1-5H3;4-9H2,1-3H3/t9-,10+;
InChIKeyIYJLSZSRBPSVIM-JMVWIVNTSA-N
XLogP5.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.60
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,3-Diethyl-9-methyl-3lambda(5),6lambda(5)-diazaspiro(5.6)dodecane
CID 410383
1-Tert-butyl-4-[2-(4-fluoropiperidin-1-yl)-2-methylpropyl]azepane
CID 146174636
N-ethyl-5-(4-fluoropiperidin-1-yl)-N,2,5-trimethylhexan-2-amine
CID 167292295
4-[1-(4-Fluoropiperidin-1-yl)ethyl]-1-propan-2-ylazepane
CID 170145778
1-[(4-Fluoro-1-propan-2-ylpiperidin-4-yl)methyl]-4-methylazepane
CID 176562444
10-Methyl-6-azoniaspiro[5.6]dodecane
CID 410374
5-methyl-N-(3-methylbutyl)-N-(3-piperidin-1-ylpropyl)hexan-1-amine
CID 15030033
N-[3-(azepan-1-yl)propyl]-5-methyl-N-(3-methylbutyl)hexan-1-amine
CID 19026087
5-methyl-N-(3-methylbutyl)-N-(4-piperidin-1-ylbutyl)hexan-1-amine
CID 19026095
N-(3-methylbutyl)-N-(4-methylpentyl)-7-piperidin-1-ylheptan-1-amine
CID 19026135
4-Ethyl-2-methyl-6-azoniaspiro[5.6]dodecane
CID 20676438
1-Tert-butyl-3-methylazepane
CID 20745757

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine?
The IUPAC name of 1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine (CID 158842158) is 1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine.
What is the SMILES notation for 1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine?
The canonical SMILES for 1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine is CC(C)(C)N1CCCCCC1.C[C@@H]1C[C@H](C)CN(C(C)(C)C)C1.
What is the InChIKey of 1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine?
The InChIKey is IYJLSZSRBPSVIM-JMVWIVNTSA-N. The full InChI is InChI=1S/C11H23N.C10H21N/c1-9-6-10(2)8-12(7-9)11(3,4)5;1-10(2,3)11-8-6-4-5-7-9-11/h9-10H,6-8H2,1-5H3;4-9H2,1-3H3/t9-,10+;.
What are the key properties of 1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine?
1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine has a molecular weight of 324.60 g/mol, XLogP of 5.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylazepane;(3S,5R)-1-tert-butyl-3,5-dimethylpiperidine is sourced from PubChem (CID 158842158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).