(Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine

C14H22ClN — CID 145143725

IUPAC(Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine
SMILESC/C=N\C(Cl)=C(\C=C/CC)C(/C)=C/CCC
InChIInChI=1S/C14H22ClN/c1-5-8-10-12(4)13(11-9-6-2)14(15)16-7-3/h7,9-11H,5-6,8H2,1-4H3/b11-9-,12-10+,14-13-,16-7-
InChIKeyBQKJPENBRXAJLM-ASAXOOPKSA-N
MW239.79 g/mol
LogP5.24
Rot. Bonds6

About (Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine

(Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine (PubChem CID 145143725) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is (Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine.

Molecular Properties

Compound Name(Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine
PubChem CID145143725
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name(Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine
SMILESC/C=N\C(Cl)=C(\C=C/CC)C(/C)=C/CCC
InChIInChI=1S/C14H22ClN/c1-5-8-10-12(4)13(11-9-6-2)14(15)16-7-3/h7,9-11H,5-6,8H2,1-4H3/b11-9-,12-10+,14-13-,16-7-
InChIKeyBQKJPENBRXAJLM-ASAXOOPKSA-N
XLogP5.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500239.79
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine 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

[(E)-3-[(5Z)-5-[chloro(dimethylamino)methylidene]cyclopenta-1,3-dien-1-yl]prop-2-enylidene]-dimethylazanium chloride
CID 134869548
(2Z)-3-ethyl-N-methylpenta-2,4-dien-1-imine
CID 88441561
(2Z,4E,6Z)-N,4-dimethyl-6-(6-methylidenecyclohexa-2,4-dien-1-ylidene)hexa-2,4-dien-1-imine
CID 88870875
N-[(1Z,3E)-2-methylpenta-1,3-dienyl]ethanimine
CID 88932335
(2Z,4Z)-3-ethyl-N-methylhexa-2,4-dien-1-imine
CID 90352621
3-ethenyl-N-methyl-4-[2-(methylideneamino)ethenyl]hexa-2,4-dien-1-imine
CID 90884099
3-ethenyl-N,4-dimethylhexa-2,4-dien-1-imine
CID 90929686
N-(cyclohexa-2,4-dien-1-ylidenemethyl)prop-2-en-1-imine;ethane
CID 91038620
N-(2-ethylhepta-1,3-dienyl)ethanimine
CID 91281205
N-(1,3-dichloro-4-methyl-2-prop-2-enylhexa-1,3-dienyl)ethanimine
CID 91495385
N-[(Z)-(3-methyl-6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimine
CID 117635474
N-[(Z)-(6-methylidenecyclohexa-2,4-dien-1-ylidene)methyl]ethanimidoyl chloride
CID 118086288

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine?
The IUPAC name of (Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine (CID 145143725) is (Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine.
What is the SMILES notation for (Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine?
The canonical SMILES for (Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine is C/C=N\C(Cl)=C(\C=C/CC)C(/C)=C/CCC.
What is the InChIKey of (Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine?
The InChIKey is BQKJPENBRXAJLM-ASAXOOPKSA-N. The full InChI is InChI=1S/C14H22ClN/c1-5-8-10-12(4)13(11-9-6-2)14(15)16-7-3/h7,9-11H,5-6,8H2,1-4H3/b11-9-,12-10+,14-13-,16-7-.
What are the key properties of (Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine?
(Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine has a molecular weight of 239.79 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[(1E,3E)-2-[(Z)-but-1-enyl]-1-chloro-3-methylhepta-1,3-dienyl]ethanimine is sourced from PubChem (CID 145143725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).