3-ethylhex-4-en-3-amine

C8H17N — CID 174912899

IUPAC3-ethylhex-4-en-3-amine
SMILESCC=CC(N)(CC)CC
InChIInChI=1S/C8H17N/c1-4-7-8(9,5-2)6-3/h4,7H,5-6,9H2,1-3H3
InChIKeyYEJXBMMGSRFJSF-UHFFFAOYSA-N
MW127.23 g/mol
LogP2.08
Rot. Bonds3

About 3-ethylhex-4-en-3-amine

3-ethylhex-4-en-3-amine (PubChem CID 174912899) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is 3-ethylhex-4-en-3-amine.

Molecular Properties

Compound Name3-ethylhex-4-en-3-amine
PubChem CID174912899
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Name3-ethylhex-4-en-3-amine
SMILESCC=CC(N)(CC)CC
InChIInChI=1S/C8H17N/c1-4-7-8(9,5-2)6-3/h4,7H,5-6,9H2,1-3H3
InChIKeyYEJXBMMGSRFJSF-UHFFFAOYSA-N
XLogP2.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethylhex-4-en-3-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-ethylhex-4-en-3-amine?
The IUPAC name of 3-ethylhex-4-en-3-amine (CID 174912899) is 3-ethylhex-4-en-3-amine.
What is the SMILES notation for 3-ethylhex-4-en-3-amine?
The canonical SMILES for 3-ethylhex-4-en-3-amine is CC=CC(N)(CC)CC.
What is the InChIKey of 3-ethylhex-4-en-3-amine?
The InChIKey is YEJXBMMGSRFJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N/c1-4-7-8(9,5-2)6-3/h4,7H,5-6,9H2,1-3H3.
What are the key properties of 3-ethylhex-4-en-3-amine?
3-ethylhex-4-en-3-amine has a molecular weight of 127.23 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylhex-4-en-3-amine is sourced from PubChem (CID 174912899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).