3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine

C14H26N2 — CID 70599577

IUPAC3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine
SMILESCCCCCC1CC=CN(CC=CN)CC1
InChIInChI=1S/C14H26N2/c1-2-3-4-7-14-8-5-11-16(13-9-14)12-6-10-15/h5-6,10-11,14H,2-4,7-9,12-13,15H2,1H3
InChIKeyRJDVAVKHRQKNQI-UHFFFAOYSA-N
MW222.38 g/mol
LogP3.26
Rot. Bonds6

About 3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine

3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine (PubChem CID 70599577) has the molecular formula C14H26N2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine.

Molecular Properties

Compound Name3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine
PubChem CID70599577
Molecular FormulaC14H26N2
Molecular Weight222.38 g/mol
Exact Mass222.21
IUPAC Name3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine
SMILESCCCCCC1CC=CN(CC=CN)CC1
InChIInChI=1S/C14H26N2/c1-2-3-4-7-14-8-5-11-16(13-9-14)12-6-10-15/h5-6,10-11,14H,2-4,7-9,12-13,15H2,1H3
InChIKeyRJDVAVKHRQKNQI-UHFFFAOYSA-N
XLogP3.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine?
The IUPAC name of 3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine (CID 70599577) is 3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine.
What is the SMILES notation for 3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine?
The canonical SMILES for 3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine is CCCCCC1CC=CN(CC=CN)CC1.
What is the InChIKey of 3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine?
The InChIKey is RJDVAVKHRQKNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2/c1-2-3-4-7-14-8-5-11-16(13-9-14)12-6-10-15/h5-6,10-11,14H,2-4,7-9,12-13,15H2,1H3.
What are the key properties of 3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine?
3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine has a molecular weight of 222.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentyl-2,3,4,5-tetrahydroazepin-1-yl)prop-1-en-1-amine is sourced from PubChem (CID 70599577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).