(3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine

C12H22ClNO — CID 134334193

IUPAC(3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine
SMILESC=C(/C=C(\CC)NC(CC)CCCl)OC
InChIInChI=1S/C12H22ClNO/c1-5-11(7-8-13)14-12(6-2)9-10(3)15-4/h9,11,14H,3,5-8H2,1-2,4H3/b12-9+
InChIKeyAJTFBSFRWBRGKS-FMIVXFBMSA-N
MW231.77 g/mol
LogP3.44
Rot. Bonds8

About (3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine

(3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine (PubChem CID 134334193) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is (3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine.

Molecular Properties

Compound Name(3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine
PubChem CID134334193
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name(3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine
SMILESC=C(/C=C(\CC)NC(CC)CCCl)OC
InChIInChI=1S/C12H22ClNO/c1-5-11(7-8-13)14-12(6-2)9-10(3)15-4/h9,11,14H,3,5-8H2,1-2,4H3/b12-9+
InChIKeyAJTFBSFRWBRGKS-FMIVXFBMSA-N
XLogP3.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine 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 (3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine?
The IUPAC name of (3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine (CID 134334193) is (3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine.
What is the SMILES notation for (3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine?
The canonical SMILES for (3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine is C=C(/C=C(\CC)NC(CC)CCCl)OC.
What is the InChIKey of (3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine?
The InChIKey is AJTFBSFRWBRGKS-FMIVXFBMSA-N. The full InChI is InChI=1S/C12H22ClNO/c1-5-11(7-8-13)14-12(6-2)9-10(3)15-4/h9,11,14H,3,5-8H2,1-2,4H3/b12-9+.
What are the key properties of (3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine?
(3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine has a molecular weight of 231.77 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-(1-chloropentan-3-yl)-5-methoxyhexa-3,5-dien-3-amine is sourced from PubChem (CID 134334193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).