3-methylpentane-1,4-diamine

C6H16N2 — CID 15599589

IUPAC3-methylpentane-1,4-diamine
SMILESCC(N)C(C)CCN
InChIInChI=1S/C6H16N2/c1-5(3-4-7)6(2)8/h5-6H,3-4,7-8H2,1-2H3
InChIKeyOLTBRQIRRDQOTO-UHFFFAOYSA-N
MW116.21 g/mol
LogP0.32
Rot. Bonds3

About 3-methylpentane-1,4-diamine

3-methylpentane-1,4-diamine (PubChem CID 15599589) has the molecular formula C6H16N2 and a molecular weight of 116.21 g/mol. Its IUPAC name is 3-methylpentane-1,4-diamine.

Molecular Properties

Compound Name3-methylpentane-1,4-diamine
PubChem CID15599589
Molecular FormulaC6H16N2
Molecular Weight116.21 g/mol
Exact Mass116.13
IUPAC Name3-methylpentane-1,4-diamine
SMILESCC(N)C(C)CCN
InChIInChI=1S/C6H16N2/c1-5(3-4-7)6(2)8/h5-6H,3-4,7-8H2,1-2H3
InChIKeyOLTBRQIRRDQOTO-UHFFFAOYSA-N
XLogP0.32
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.21
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-methylpentane-1,4-diamine 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-methylpentane-1,4-diamine?
The IUPAC name of 3-methylpentane-1,4-diamine (CID 15599589) is 3-methylpentane-1,4-diamine.
What is the SMILES notation for 3-methylpentane-1,4-diamine?
The canonical SMILES for 3-methylpentane-1,4-diamine is CC(N)C(C)CCN.
What is the InChIKey of 3-methylpentane-1,4-diamine?
The InChIKey is OLTBRQIRRDQOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H16N2/c1-5(3-4-7)6(2)8/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 3-methylpentane-1,4-diamine?
3-methylpentane-1,4-diamine has a molecular weight of 116.21 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpentane-1,4-diamine is sourced from PubChem (CID 15599589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).