4-methylheptan-3-imine

C8H17N — CID 149092868

IUPAC4-methylheptan-3-imine
SMILES[H]/N=C(\CC)C(C)CCC
InChIInChI=1S/C8H17N/c1-4-6-7(3)8(9)5-2/h7,9H,4-6H2,1-3H3/b9-8+
InChIKeyQSTAOBRFHGIKOS-CMDGGOBGSA-N
MW127.23 g/mol
LogP2.85
Rot. Bonds4

About 4-methylheptan-3-imine

4-methylheptan-3-imine (PubChem CID 149092868) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is 4-methylheptan-3-imine.

Molecular Properties

Compound Name4-methylheptan-3-imine
PubChem CID149092868
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Name4-methylheptan-3-imine
SMILES[H]/N=C(\CC)C(C)CCC
InChIInChI=1S/C8H17N/c1-4-6-7(3)8(9)5-2/h7,9H,4-6H2,1-3H3/b9-8+
InChIKeyQSTAOBRFHGIKOS-CMDGGOBGSA-N
XLogP2.85
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-methylheptan-3-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclohexylpropylideneimine
CID 278552
Cyclohexanimine, 2,6-dimethyl-
CID 114554
(2-Methylcyclohexylidene)azanium
CID 57108412
4-Fluoro-5-methylheptan-2-imine
CID 172242737
2,6-Dimethylheptan-4-imine
CID 333868
5,5-Diethyl-2,2-dimethylheptan-3-imine
CID 14195661
3,3-Dimethylhexan-2-imine
CID 12754201
3,3-Dimethylheptan-2-imine
CID 12754202
3-Ethyl-3-propylhexan-2-imine
CID 12754207
1-Cyclohexylethanimine
CID 18727539
1-Cyclopentylethanimine
CID 18727540
5-Methylhexan-3-imine
CID 20811319

Frequently Asked Questions

What is the IUPAC name of 4-methylheptan-3-imine?
The IUPAC name of 4-methylheptan-3-imine (CID 149092868) is 4-methylheptan-3-imine.
What is the SMILES notation for 4-methylheptan-3-imine?
The canonical SMILES for 4-methylheptan-3-imine is [H]/N=C(\CC)C(C)CCC.
What is the InChIKey of 4-methylheptan-3-imine?
The InChIKey is QSTAOBRFHGIKOS-CMDGGOBGSA-N. The full InChI is InChI=1S/C8H17N/c1-4-6-7(3)8(9)5-2/h7,9H,4-6H2,1-3H3/b9-8+.
What are the key properties of 4-methylheptan-3-imine?
4-methylheptan-3-imine has a molecular weight of 127.23 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptan-3-imine is sourced from PubChem (CID 149092868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).