2-pentyl-2,3,4,7-tetrahydroazepin-1-amine

C11H22N2 — CID 70580608

IUPAC2-pentyl-2,3,4,7-tetrahydroazepin-1-amine
SMILESCCCCCC1CCC=CCN1N
InChIInChI=1S/C11H22N2/c1-2-3-5-8-11-9-6-4-7-10-13(11)12/h4,7,11H,2-3,5-6,8-10,12H2,1H3
InChIKeyPFYJKUUQWWPPKU-UHFFFAOYSA-N
MW182.31 g/mol
LogP2.46
Rot. Bonds4

About 2-pentyl-2,3,4,7-tetrahydroazepin-1-amine

2-pentyl-2,3,4,7-tetrahydroazepin-1-amine (PubChem CID 70580608) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 2-pentyl-2,3,4,7-tetrahydroazepin-1-amine.

Molecular Properties

Compound Name2-pentyl-2,3,4,7-tetrahydroazepin-1-amine
PubChem CID70580608
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name2-pentyl-2,3,4,7-tetrahydroazepin-1-amine
SMILESCCCCCC1CCC=CCN1N
InChIInChI=1S/C11H22N2/c1-2-3-5-8-11-9-6-4-7-10-13(11)12/h4,7,11H,2-3,5-6,8-10,12H2,1H3
InChIKeyPFYJKUUQWWPPKU-UHFFFAOYSA-N
XLogP2.46
TPSA29.26 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 ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-2,3,4,7-tetrahydroazepin-1-amine?
The IUPAC name of 2-pentyl-2,3,4,7-tetrahydroazepin-1-amine (CID 70580608) is 2-pentyl-2,3,4,7-tetrahydroazepin-1-amine.
What is the SMILES notation for 2-pentyl-2,3,4,7-tetrahydroazepin-1-amine?
The canonical SMILES for 2-pentyl-2,3,4,7-tetrahydroazepin-1-amine is CCCCCC1CCC=CCN1N.
What is the InChIKey of 2-pentyl-2,3,4,7-tetrahydroazepin-1-amine?
The InChIKey is PFYJKUUQWWPPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-2-3-5-8-11-9-6-4-7-10-13(11)12/h4,7,11H,2-3,5-6,8-10,12H2,1H3.
What are the key properties of 2-pentyl-2,3,4,7-tetrahydroazepin-1-amine?
2-pentyl-2,3,4,7-tetrahydroazepin-1-amine has a molecular weight of 182.31 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-2,3,4,7-tetrahydroazepin-1-amine is sourced from PubChem (CID 70580608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).