N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine

C10H16ClN — CID 153345431

IUPACN-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine
SMILESCC/C(=C\C=C(/C)Cl)N=C(C)C
InChIInChI=1S/C10H16ClN/c1-5-10(12-8(2)3)7-6-9(4)11/h6-7H,5H2,1-4H3/b9-6+,10-7+
InChIKeyODPJQHLTBYPCLY-KZZDLZNXSA-N
MW185.70 g/mol
LogP3.90
Rot. Bonds3

About N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine

N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine (PubChem CID 153345431) has the molecular formula C10H16ClN and a molecular weight of 185.70 g/mol. Its IUPAC name is N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine.

Molecular Properties

Compound NameN-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine
PubChem CID153345431
Molecular FormulaC10H16ClN
Molecular Weight185.70 g/mol
Exact Mass185.10
IUPAC NameN-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine
SMILESCC/C(=C\C=C(/C)Cl)N=C(C)C
InChIInChI=1S/C10H16ClN/c1-5-10(12-8(2)3)7-6-9(4)11/h6-7H,5H2,1-4H3/b9-6+,10-7+
InChIKeyODPJQHLTBYPCLY-KZZDLZNXSA-N
XLogP3.90
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.70
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-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 N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine?
The IUPAC name of N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine (CID 153345431) is N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine.
What is the SMILES notation for N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine?
The canonical SMILES for N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine is CC/C(=C\C=C(/C)Cl)N=C(C)C.
What is the InChIKey of N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine?
The InChIKey is ODPJQHLTBYPCLY-KZZDLZNXSA-N. The full InChI is InChI=1S/C10H16ClN/c1-5-10(12-8(2)3)7-6-9(4)11/h6-7H,5H2,1-4H3/b9-6+,10-7+.
What are the key properties of N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine?
N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine has a molecular weight of 185.70 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-6-chlorohepta-3,5-dien-3-yl]propan-2-imine is sourced from PubChem (CID 153345431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).