N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine

C9H14ClN — CID 139372683

IUPACN-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine
SMILESC=N/C(CC)=C(/Cl)C=C(C)C
InChIInChI=1S/C9H14ClN/c1-5-9(11-4)8(10)6-7(2)3/h6H,4-5H2,1-3H3/b9-8+
InChIKeyOXBMAEVLMOZLAF-CMDGGOBGSA-N
MW171.67 g/mol
LogP3.51
Rot. Bonds3

About N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine

N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine (PubChem CID 139372683) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine.

Molecular Properties

Compound NameN-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine
PubChem CID139372683
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC NameN-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine
SMILESC=N/C(CC)=C(/Cl)C=C(C)C
InChIInChI=1S/C9H14ClN/c1-5-9(11-4)8(10)6-7(2)3/h6H,4-5H2,1-3H3/b9-8+
InChIKeyOXBMAEVLMOZLAF-CMDGGOBGSA-N
XLogP3.51
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 53.51
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'}

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Related Compounds

N-[(3Z)-2-chloro-4-fluoro-2-methylhexa-3,5-dien-3-yl]methanimine
CID 134178760
N-[(2E,4Z)-3-fluoro-4-methylhexa-2,4-dien-2-yl]methanimine
CID 134441063
N-[(3E,5E)-4-chloro-7,7,7-trifluoro-2,2,6-trimethylhepta-3,5-dien-3-yl]methanimine
CID 135291341
N-[(2Z,4E)-2-chloro-4-fluorohepta-2,4-dien-3-yl]methanimine
CID 139341031
N-[(3E,5E)-4-chloro-6-fluoro-2-methylhepta-3,5-dien-3-yl]methanimine
CID 139543378
N-[(1Z)-1-chloro-2-(difluoromethyl)-4-methylpenta-1,3-dienyl]methanimine
CID 172320542
N-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]methanimine
CID 89325079
N-[(5Z)-4-[(Z)-prop-1-enyl]hepta-1,3,5-trien-3-yl]methanimine
CID 89502555
N-(5-ethenylocta-2,4,6-trien-4-yl)methanimine
CID 123154101
N-(2-prop-1-enylcyclohepta-1,3,4,6-tetraen-1-yl)methanimine
CID 123203158
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

Frequently Asked Questions

What is the IUPAC name of N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine?
The IUPAC name of N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine (CID 139372683) is N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine.
What is the SMILES notation for N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine?
The canonical SMILES for N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine is C=N/C(CC)=C(/Cl)C=C(C)C.
What is the InChIKey of N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine?
The InChIKey is OXBMAEVLMOZLAF-CMDGGOBGSA-N. The full InChI is InChI=1S/C9H14ClN/c1-5-9(11-4)8(10)6-7(2)3/h6H,4-5H2,1-3H3/b9-8+.
What are the key properties of N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine?
N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine has a molecular weight of 171.67 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-4-chloro-6-methylhepta-3,5-dien-3-yl]methanimine is sourced from PubChem (CID 139372683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).