2,5-dimethylhept-1-en-3-amine

C9H19N — CID 91099061

IUPAC2,5-dimethylhept-1-en-3-amine
SMILESC=C(C)C(N)CC(C)CC
InChIInChI=1S/C9H19N/c1-5-8(4)6-9(10)7(2)3/h8-9H,2,5-6,10H2,1,3-4H3
InChIKeyGTXLGYPQPVSJKN-UHFFFAOYSA-N
MW141.26 g/mol
LogP2.33
Rot. Bonds4

About 2,5-dimethylhept-1-en-3-amine

2,5-dimethylhept-1-en-3-amine (PubChem CID 91099061) has the molecular formula C9H19N and a molecular weight of 141.26 g/mol. Its IUPAC name is 2,5-dimethylhept-1-en-3-amine.

Molecular Properties

Compound Name2,5-dimethylhept-1-en-3-amine
PubChem CID91099061
Molecular FormulaC9H19N
Molecular Weight141.26 g/mol
Exact Mass141.15
IUPAC Name2,5-dimethylhept-1-en-3-amine
SMILESC=C(C)C(N)CC(C)CC
InChIInChI=1S/C9H19N/c1-5-8(4)6-9(10)7(2)3/h8-9H,2,5-6,10H2,1,3-4H3
InChIKeyGTXLGYPQPVSJKN-UHFFFAOYSA-N
XLogP2.33
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.26
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,5-dimethylhept-1-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 2,5-dimethylhept-1-en-3-amine?
The IUPAC name of 2,5-dimethylhept-1-en-3-amine (CID 91099061) is 2,5-dimethylhept-1-en-3-amine.
What is the SMILES notation for 2,5-dimethylhept-1-en-3-amine?
The canonical SMILES for 2,5-dimethylhept-1-en-3-amine is C=C(C)C(N)CC(C)CC.
What is the InChIKey of 2,5-dimethylhept-1-en-3-amine?
The InChIKey is GTXLGYPQPVSJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N/c1-5-8(4)6-9(10)7(2)3/h8-9H,2,5-6,10H2,1,3-4H3.
What are the key properties of 2,5-dimethylhept-1-en-3-amine?
2,5-dimethylhept-1-en-3-amine has a molecular weight of 141.26 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylhept-1-en-3-amine is sourced from PubChem (CID 91099061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).