2-N-butyl-3-methylhexane-1,2-diamine

C11H26N2 — CID 57227771

IUPAC2-N-butyl-3-methylhexane-1,2-diamine
SMILESCCCCNC(CN)C(C)CCC
InChIInChI=1S/C11H26N2/c1-4-6-8-13-11(9-12)10(3)7-5-2/h10-11,13H,4-9,12H2,1-3H3
InChIKeyMSNWZFPWWNEUMR-UHFFFAOYSA-N
MW186.34 g/mol
LogP2.14
Rot. Bonds8

About 2-N-butyl-3-methylhexane-1,2-diamine

2-N-butyl-3-methylhexane-1,2-diamine (PubChem CID 57227771) has the molecular formula C11H26N2 and a molecular weight of 186.34 g/mol. Its IUPAC name is 2-N-butyl-3-methylhexane-1,2-diamine.

Molecular Properties

Compound Name2-N-butyl-3-methylhexane-1,2-diamine
PubChem CID57227771
Molecular FormulaC11H26N2
Molecular Weight186.34 g/mol
Exact Mass186.21
IUPAC Name2-N-butyl-3-methylhexane-1,2-diamine
SMILESCCCCNC(CN)C(C)CCC
InChIInChI=1S/C11H26N2/c1-4-6-8-13-11(9-12)10(3)7-5-2/h10-11,13H,4-9,12H2,1-3H3
InChIKeyMSNWZFPWWNEUMR-UHFFFAOYSA-N
XLogP2.14
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-N-butyl-3-methylhexane-1,2-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-N-butyl-3-methylhexane-1,2-diamine?
The IUPAC name of 2-N-butyl-3-methylhexane-1,2-diamine (CID 57227771) is 2-N-butyl-3-methylhexane-1,2-diamine.
What is the SMILES notation for 2-N-butyl-3-methylhexane-1,2-diamine?
The canonical SMILES for 2-N-butyl-3-methylhexane-1,2-diamine is CCCCNC(CN)C(C)CCC.
What is the InChIKey of 2-N-butyl-3-methylhexane-1,2-diamine?
The InChIKey is MSNWZFPWWNEUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H26N2/c1-4-6-8-13-11(9-12)10(3)7-5-2/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of 2-N-butyl-3-methylhexane-1,2-diamine?
2-N-butyl-3-methylhexane-1,2-diamine has a molecular weight of 186.34 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-butyl-3-methylhexane-1,2-diamine is sourced from PubChem (CID 57227771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).