2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine

C12H19N — CID 91190312

IUPAC2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine
SMILESCC=C/C(=C\C(=C)N=CC(C)C)/C
InChIInChI=1S/C12H19N/c1-6-7-11(4)8-12(5)13-9-10(2)3/h6-10H,5H2,1-4H3/b7-6?,11-8-,13-9?
InChIKeyURFPTXZMSMNWJU-BTOGULDYSA-N
MW177.29 g/mol
LogP3.80
Rot. Bonds4

About 2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine

2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine (PubChem CID 91190312) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine.

Molecular Properties

Compound Name2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine
PubChem CID91190312
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine
SMILESCC=C/C(=C\C(=C)N=CC(C)C)/C
InChIInChI=1S/C12H19N/c1-6-7-11(4)8-12(5)13-9-10(2)3/h6-10H,5H2,1-4H3/b7-6?,11-8-,13-9?
InChIKeyURFPTXZMSMNWJU-BTOGULDYSA-N
XLogP3.80
TPSA12.40 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity242

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.80
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

Bis-propylideneaniline
CID 129791915
(2E,3E)-2-ethylidene-3-(1-fluoropropylidene)pyridine
CID 90447928
6-[(3Z)-5-fluorohexa-1,3,5-trien-2-yl]-3,4-dihydropyridine
CID 90930168
3-(1-Fluoroethylidene)-2-propylidenepyridine
CID 123855748
2-methylidene-N-[(3E,5Z)-4-(trifluoromethyl)octa-1,3,5-trien-2-yl]butan-1-imine
CID 129171334
(2Z,5E)-7,7-difluoro-6-methyl-N-[(3Z)-penta-1,3-dien-2-yl]octa-2,5-dien-1-imine
CID 130414005
N-[(2Z,4Z,6E,8Z)-6-ethenyl-11,11,11-trifluoroundeca-2,4,6,8-tetraen-5-yl]ethanimine
CID 138715311
(2E,4Z)-N-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]-2-[(Z)-prop-1-enyl]hexa-2,4-dien-1-imine
CID 144102746
N-[(4Z)-6-fluoro-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylprop-2-en-1-imine
CID 145540462
(E)-N-[(2E,5E)-3-fluoro-4-methylidenehepta-2,5-dien-2-yl]but-2-en-1-imine
CID 163875287
N-[(3E,5Z)-4-fluoro-2,5-dimethylhepta-1,3,5-trien-3-yl]ethanimine
CID 163986819
N-[(2E,4Z,5E)-4-ethylidene-3-fluorohepta-2,5-dien-2-yl]ethanimine
CID 166976510

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine?
The IUPAC name of 2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine (CID 91190312) is 2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine.
What is the SMILES notation for 2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine?
The canonical SMILES for 2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine is CC=C/C(=C\C(=C)N=CC(C)C)/C.
What is the InChIKey of 2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine?
The InChIKey is URFPTXZMSMNWJU-BTOGULDYSA-N. The full InChI is InChI=1S/C12H19N/c1-6-7-11(4)8-12(5)13-9-10(2)3/h6-10H,5H2,1-4H3/b7-6?,11-8-,13-9?.
What are the key properties of 2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine?
2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine has a molecular weight of 177.29 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3Z)-4-methylhepta-1,3,5-trien-2-yl]propan-1-imine is sourced from PubChem (CID 91190312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).