N-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H24N2 — CID 78909119

IUPACN-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCCCNC1=NCCCCC1
InChIInChI=1S/C12H24N2/c1-2-3-4-7-10-13-12-9-6-5-8-11-14-12/h2-11H2,1H3,(H,13,14)
InChIKeyBEOHFOVDIRFGRZ-UHFFFAOYSA-N
MW196.34 g/mol
LogP3.13
Rot. Bonds5

About N-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 78909119) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is N-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID78909119
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC NameN-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCCCNC1=NCCCCC1
InChIInChI=1S/C12H24N2/c1-2-3-4-7-10-13-12-9-6-5-8-11-14-12/h2-11H2,1H3,(H,13,14)
InChIKeyBEOHFOVDIRFGRZ-UHFFFAOYSA-N
XLogP3.13
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 53.13
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-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 78909119) is N-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCCCCCNC1=NCCCCC1.
What is the InChIKey of N-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is BEOHFOVDIRFGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2/c1-2-3-4-7-10-13-12-9-6-5-8-11-14-12/h2-11H2,1H3,(H,13,14).
What are the key properties of N-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 196.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 78909119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).