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

C11H22N2 — CID 78909131

IUPACN-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCCNC1=NCCCCC1
InChIInChI=1S/C11H22N2/c1-2-3-6-9-12-11-8-5-4-7-10-13-11/h2-10H2,1H3,(H,12,13)
InChIKeyXJCKGXPQYWNDIO-UHFFFAOYSA-N
MW182.31 g/mol
LogP2.74
Rot. Bonds4

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

N-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 78909131) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is N-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID78909131
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC NameN-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCCNC1=NCCCCC1
InChIInChI=1S/C11H22N2/c1-2-3-6-9-12-11-8-5-4-7-10-13-11/h2-10H2,1H3,(H,12,13)
InChIKeyXJCKGXPQYWNDIO-UHFFFAOYSA-N
XLogP2.74
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.74
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-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 78909131) is N-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCCCCNC1=NCCCCC1.
What is the InChIKey of N-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is XJCKGXPQYWNDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-2-3-6-9-12-11-8-5-4-7-10-13-11/h2-10H2,1H3,(H,12,13).
What are the key properties of N-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 182.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 78909131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).