N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane

C31H67N3 — CID 159108197

IUPACN-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane
SMILESCC.CC.CC.CC(C)C(C)C1CC2(CCN(C)CC2)C1.CC(C)N(C)CC12CCN(CC1)C2
InChIInChI=1S/C14H27N.C11H22N2.3C2H6/c1-11(2)12(3)13-9-14(10-13)5-7-15(4)8-6-14;1-10(2)12(3)8-11-4-6-13(9-11)7-5-11;3*1-2/h11-13H,5-10H2,1-4H3;10H,4-9H2,1-3H3;3*1-2H3
InChIKeyKEDRBCMFEYUNKO-UHFFFAOYSA-N
MW481.90 g/mol
LogP7.90
Rot. Bonds5

About N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane

N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane (PubChem CID 159108197) has the molecular formula C31H67N3 and a molecular weight of 481.90 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane
PubChem CID159108197
Molecular FormulaC31H67N3
Molecular Weight481.90 g/mol
Exact Mass481.53
IUPAC NameN-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane
SMILESCC.CC.CC.CC(C)C(C)C1CC2(CCN(C)CC2)C1.CC(C)N(C)CC12CCN(CC1)C2
InChIInChI=1S/C14H27N.C11H22N2.3C2H6/c1-11(2)12(3)13-9-14(10-13)5-7-15(4)8-6-14;1-10(2)12(3)8-11-4-6-13(9-11)7-5-11;3*1-2/h11-13H,5-10H2,1-4H3;10H,4-9H2,1-3H3;3*1-2H3
InChIKeyKEDRBCMFEYUNKO-UHFFFAOYSA-N
XLogP7.90
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.90
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane?
The IUPAC name of N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane (CID 159108197) is N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane.
What is the SMILES notation for N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane?
The canonical SMILES for N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane is CC.CC.CC.CC(C)C(C)C1CC2(CCN(C)CC2)C1.CC(C)N(C)CC12CCN(CC1)C2.
What is the InChIKey of N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane?
The InChIKey is KEDRBCMFEYUNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N.C11H22N2.3C2H6/c1-11(2)12(3)13-9-14(10-13)5-7-15(4)8-6-14;1-10(2)12(3)8-11-4-6-13(9-11)7-5-11;3*1-2/h11-13H,5-10H2,1-4H3;10H,4-9H2,1-3H3;3*1-2H3.
What are the key properties of N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane?
N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane has a molecular weight of 481.90 g/mol, XLogP of 7.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.1]heptan-4-ylmethyl)-N-methylpropan-2-amine;ethane;7-methyl-2-(3-methylbutan-2-yl)-7-azaspiro[3.5]nonane is sourced from PubChem (CID 159108197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).