3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine

C13H30N2 — CID 160646348

IUPAC3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine
SMILESCC(C)CNC(CC(C)C)NCC(C)C
InChIInChI=1S/C13H30N2/c1-10(2)7-13(14-8-11(3)4)15-9-12(5)6/h10-15H,7-9H2,1-6H3
InChIKeyLJBSIJNKUJZSPW-UHFFFAOYSA-N
MW214.40 g/mol
LogP2.85
Rot. Bonds8

About 3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine

3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine (PubChem CID 160646348) has the molecular formula C13H30N2 and a molecular weight of 214.40 g/mol. Its IUPAC name is 3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine.

Molecular Properties

Compound Name3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine
PubChem CID160646348
Molecular FormulaC13H30N2
Molecular Weight214.40 g/mol
Exact Mass214.24
IUPAC Name3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine
SMILESCC(C)CNC(CC(C)C)NCC(C)C
InChIInChI=1S/C13H30N2/c1-10(2)7-13(14-8-11(3)4)15-9-12(5)6/h10-15H,7-9H2,1-6H3
InChIKeyLJBSIJNKUJZSPW-UHFFFAOYSA-N
XLogP2.85
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.40
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-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-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine?
The IUPAC name of 3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine (CID 160646348) is 3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine.
What is the SMILES notation for 3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine?
The canonical SMILES for 3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine is CC(C)CNC(CC(C)C)NCC(C)C.
What is the InChIKey of 3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine?
The InChIKey is LJBSIJNKUJZSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2/c1-10(2)7-13(14-8-11(3)4)15-9-12(5)6/h10-15H,7-9H2,1-6H3.
What are the key properties of 3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine?
3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine has a molecular weight of 214.40 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-N,1-N'-bis(2-methylpropyl)butane-1,1-diamine is sourced from PubChem (CID 160646348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).