2-methyloctane-3,6-diamine

C9H22N2 — CID 88683394

IUPAC2-methyloctane-3,6-diamine
SMILESCCC(N)CCC(N)C(C)C
InChIInChI=1S/C9H22N2/c1-4-8(10)5-6-9(11)7(2)3/h7-9H,4-6,10-11H2,1-3H3
InChIKeyKDUPKQNOTZFLSB-UHFFFAOYSA-N
MW158.29 g/mol
LogP1.49
Rot. Bonds5

About 2-methyloctane-3,6-diamine

2-methyloctane-3,6-diamine (PubChem CID 88683394) has the molecular formula C9H22N2 and a molecular weight of 158.29 g/mol. Its IUPAC name is 2-methyloctane-3,6-diamine.

Molecular Properties

Compound Name2-methyloctane-3,6-diamine
PubChem CID88683394
Molecular FormulaC9H22N2
Molecular Weight158.29 g/mol
Exact Mass158.18
IUPAC Name2-methyloctane-3,6-diamine
SMILESCCC(N)CCC(N)C(C)C
InChIInChI=1S/C9H22N2/c1-4-8(10)5-6-9(11)7(2)3/h7-9H,4-6,10-11H2,1-3H3
InChIKeyKDUPKQNOTZFLSB-UHFFFAOYSA-N
XLogP1.49
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.29
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-methyloctane-3,6-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 2-methyloctane-3,6-diamine?
The IUPAC name of 2-methyloctane-3,6-diamine (CID 88683394) is 2-methyloctane-3,6-diamine.
What is the SMILES notation for 2-methyloctane-3,6-diamine?
The canonical SMILES for 2-methyloctane-3,6-diamine is CCC(N)CCC(N)C(C)C.
What is the InChIKey of 2-methyloctane-3,6-diamine?
The InChIKey is KDUPKQNOTZFLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2/c1-4-8(10)5-6-9(11)7(2)3/h7-9H,4-6,10-11H2,1-3H3.
What are the key properties of 2-methyloctane-3,6-diamine?
2-methyloctane-3,6-diamine has a molecular weight of 158.29 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloctane-3,6-diamine is sourced from PubChem (CID 88683394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).