N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine

C8H12ClN — CID 134178459

IUPACN-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine
SMILESC=C/C=C(/N=C)C(C)(C)Cl
InChIInChI=1S/C8H12ClN/c1-5-6-7(10-4)8(2,3)9/h5-6H,1,4H2,2-3H3/b7-6+
InChIKeyNWBXDXSTRUARGH-VOTSOKGWSA-N
MW157.64 g/mol
LogP2.77
Rot. Bonds3

About N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine

N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine (PubChem CID 134178459) has the molecular formula C8H12ClN and a molecular weight of 157.64 g/mol. Its IUPAC name is N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine
PubChem CID134178459
Molecular FormulaC8H12ClN
Molecular Weight157.64 g/mol
Exact Mass157.07
IUPAC NameN-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine
SMILESC=C/C=C(/N=C)C(C)(C)Cl
InChIInChI=1S/C8H12ClN/c1-5-6-7(10-4)8(2,3)9/h5-6H,1,4H2,2-3H3/b7-6+
InChIKeyNWBXDXSTRUARGH-VOTSOKGWSA-N
XLogP2.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.64
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine 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-[(3Z)-2-chloro-4-fluoro-2-methylhexa-3,5-dien-3-yl]methanimine
CID 134178760
N-[(3E,5E)-4-chloro-6-fluoro-2-methylhepta-3,5-dien-3-yl]methanimine
CID 139543378
N-[(5Z)-4-[(Z)-prop-1-enyl]hepta-1,3,5-trien-3-yl]methanimine
CID 89502555
N-(5,5-dimethylcyclohepta-1,3,6-trien-1-yl)methanimine
CID 90857049
N-(5-ethenylocta-2,4,6-trien-4-yl)methanimine
CID 123154101
N-hepta-3,5-dien-3-ylmethanimine
CID 123371851
N-(9-chloro-5-methylidenedeca-1,3,6,8-tetraen-4-yl)methanimine
CID 123406859
N-(4-methylpenta-2,4-dien-2-yl)methanimine
CID 123428702
N-octa-2,4,7-trien-3-ylmethanimine
CID 123473345
N-hexa-3,5-dien-3-ylmethanimine
CID 123675398
N-(1-chloro-2-methylpenta-1,3-dienyl)methanimine
CID 123695375
N-(2-methylhepta-3,5-dien-3-yl)methanimine
CID 123802493

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine?
The IUPAC name of N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine (CID 134178459) is N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine.
What is the SMILES notation for N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine?
The canonical SMILES for N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine is C=C/C=C(/N=C)C(C)(C)Cl.
What is the InChIKey of N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine?
The InChIKey is NWBXDXSTRUARGH-VOTSOKGWSA-N. The full InChI is InChI=1S/C8H12ClN/c1-5-6-7(10-4)8(2,3)9/h5-6H,1,4H2,2-3H3/b7-6+.
What are the key properties of N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine?
N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine has a molecular weight of 157.64 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-2-chloro-2-methylhexa-3,5-dien-3-yl]methanimine is sourced from PubChem (CID 134178459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).