N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine

C16H32N2 — CID 65322443

IUPACN-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCC(C)N1CCCC2CCCC21
InChIInChI=1S/C16H32N2/c1-13(2)9-10-17-12-14(3)18-11-5-7-15-6-4-8-16(15)18/h13-17H,4-12H2,1-3H3
InChIKeyOTZIADDBCNUPGL-UHFFFAOYSA-N
MW252.45 g/mol
LogP3.28
Rot. Bonds6

About N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine

N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine (PubChem CID 65322443) has the molecular formula C16H32N2 and a molecular weight of 252.45 g/mol. Its IUPAC name is N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine
PubChem CID65322443
Molecular FormulaC16H32N2
Molecular Weight252.45 g/mol
Exact Mass252.26
IUPAC NameN-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine
SMILESCC(C)CCNCC(C)N1CCCC2CCCC21
InChIInChI=1S/C16H32N2/c1-13(2)9-10-17-12-14(3)18-11-5-7-15-6-4-8-16(15)18/h13-17H,4-12H2,1-3H3
InChIKeyOTZIADDBCNUPGL-UHFFFAOYSA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.45
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine?
The IUPAC name of N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine (CID 65322443) is N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine is CC(C)CCNCC(C)N1CCCC2CCCC21.
What is the InChIKey of N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine?
The InChIKey is OTZIADDBCNUPGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2/c1-13(2)9-10-17-12-14(3)18-11-5-7-15-6-4-8-16(15)18/h13-17H,4-12H2,1-3H3.
What are the key properties of N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine?
N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine has a molecular weight of 252.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)propyl]-3-methylbutan-1-amine is sourced from PubChem (CID 65322443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).