N-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H24N2 — CID 79006687

IUPACN-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)CCCNC1=NCCCCC1
InChIInChI=1S/C12H24N2/c1-11(2)7-6-10-14-12-8-4-3-5-9-13-12/h11H,3-10H2,1-2H3,(H,13,14)
InChIKeyVQBIUADGVRYKDU-UHFFFAOYSA-N
MW196.34 g/mol
LogP2.98
Rot. Bonds4

About N-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 79006687) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is N-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID79006687
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC NameN-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCC(C)CCCNC1=NCCCCC1
InChIInChI=1S/C12H24N2/c1-11(2)7-6-10-14-12-8-4-3-5-9-13-12/h11H,3-10H2,1-2H3,(H,13,14)
InChIKeyVQBIUADGVRYKDU-UHFFFAOYSA-N
XLogP2.98
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 52.98
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-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 79006687) is N-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is CC(C)CCCNC1=NCCCCC1.
What is the InChIKey of N-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is VQBIUADGVRYKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-11(2)7-6-10-14-12-8-4-3-5-9-13-12/h11H,3-10H2,1-2H3,(H,13,14).
What are the key properties of N-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 196.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpentyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 79006687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).