3,6-dimethylheptan-1-imine

C9H19N — CID 175257042

IUPAC3,6-dimethylheptan-1-imine
SMILES[H]/N=C/CC(C)CCC(C)C
InChIInChI=1S/C9H19N/c1-8(2)4-5-9(3)6-7-10/h7-10H,4-6H2,1-3H3/b10-7+
InChIKeyXIAQJRXBSQUSKM-JXMROGBWSA-N
MW141.26 g/mol
LogP3.10
Rot. Bonds5

About 3,6-dimethylheptan-1-imine

3,6-dimethylheptan-1-imine (PubChem CID 175257042) has the molecular formula C9H19N and a molecular weight of 141.26 g/mol. Its IUPAC name is 3,6-dimethylheptan-1-imine.

Molecular Properties

Compound Name3,6-dimethylheptan-1-imine
PubChem CID175257042
Molecular FormulaC9H19N
Molecular Weight141.26 g/mol
Exact Mass141.15
IUPAC Name3,6-dimethylheptan-1-imine
SMILES[H]/N=C/CC(C)CCC(C)C
InChIInChI=1S/C9H19N/c1-8(2)4-5-9(3)6-7-10/h7-10H,4-6H2,1-3H3/b10-7+
InChIKeyXIAQJRXBSQUSKM-JXMROGBWSA-N
XLogP3.10
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.26
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3,6-dimethylheptan-1-imine 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 3,6-dimethylheptan-1-imine?
The IUPAC name of 3,6-dimethylheptan-1-imine (CID 175257042) is 3,6-dimethylheptan-1-imine.
What is the SMILES notation for 3,6-dimethylheptan-1-imine?
The canonical SMILES for 3,6-dimethylheptan-1-imine is [H]/N=C/CC(C)CCC(C)C.
What is the InChIKey of 3,6-dimethylheptan-1-imine?
The InChIKey is XIAQJRXBSQUSKM-JXMROGBWSA-N. The full InChI is InChI=1S/C9H19N/c1-8(2)4-5-9(3)6-7-10/h7-10H,4-6H2,1-3H3/b10-7+.
What are the key properties of 3,6-dimethylheptan-1-imine?
3,6-dimethylheptan-1-imine has a molecular weight of 141.26 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylheptan-1-imine is sourced from PubChem (CID 175257042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).