N-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine

C10H14ClN — CID 123726825

IUPACN-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine
SMILESC=C(/N=C/C)C(C)=CC=C(C)Cl
InChIInChI=1S/C10H14ClN/c1-5-12-10(4)8(2)6-7-9(3)11/h5-7H,4H2,1-3H3/b8-6?,9-7?,12-5+
InChIKeyDUCMMRNXCBISNW-CFXCDRNESA-N
MW183.68 g/mol
LogP3.68
Rot. Bonds3

About N-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine

N-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine (PubChem CID 123726825) has the molecular formula C10H14ClN and a molecular weight of 183.68 g/mol. Its IUPAC name is N-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine.

Molecular Properties

Compound NameN-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine
PubChem CID123726825
Molecular FormulaC10H14ClN
Molecular Weight183.68 g/mol
Exact Mass183.08
IUPAC NameN-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine
SMILESC=C(/N=C/C)C(C)=CC=C(C)Cl
InChIInChI=1S/C10H14ClN/c1-5-12-10(4)8(2)6-7-9(3)11/h5-7H,4H2,1-3H3/b8-6?,9-7?,12-5+
InChIKeyDUCMMRNXCBISNW-CFXCDRNESA-N
XLogP3.68
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.68
LogP ≤ 53.68
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-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)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

N-[(2Z)-4-methylpenta-2,4-dien-2-yl]ethanimine
CID 89038846
N-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]prop-2-en-1-imine
CID 89502556
N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine
CID 90070795
N-[(3Z)-4-methylhexa-1,3,5-trien-2-yl]propan-1-imine
CID 90734347
N-[(3Z)-3-[(methylideneamino)methyl]penta-1,3-dien-2-yl]ethanimine
CID 90886674
N-[(3E)-3-methylhexa-1,3-dien-2-yl]ethanimine
CID 91451392
N-(3-methylpenta-1,3-dien-2-yl)ethanimine
CID 91483413
(Z)-N-[(3E)-3-methylpenta-1,3-dien-2-yl]but-2-en-1-imine
CID 117656645
N-[(3E)-3-methyl-4-(methylideneamino)penta-1,3-dien-2-yl]ethanimine
CID 123241614
4-Chloro-2,3-di(ethylidene)pyridine
CID 123324165
N-[(3E)-3-methylhepta-1,3,5-trien-2-yl]ethanimine
CID 123405687
N-[(3E)-3-methylpenta-1,3-dien-2-yl]ethanimine
CID 123600046

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine?
The IUPAC name of N-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine (CID 123726825) is N-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine.
What is the SMILES notation for N-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine?
The canonical SMILES for N-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine is C=C(/N=C/C)C(C)=CC=C(C)Cl.
What is the InChIKey of N-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine?
The InChIKey is DUCMMRNXCBISNW-CFXCDRNESA-N. The full InChI is InChI=1S/C10H14ClN/c1-5-12-10(4)8(2)6-7-9(3)11/h5-7H,4H2,1-3H3/b8-6?,9-7?,12-5+.
What are the key properties of N-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine?
N-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine has a molecular weight of 183.68 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-3-methylhepta-1,3,5-trien-2-yl)ethanimine is sourced from PubChem (CID 123726825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).