3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine

C13H21N — CID 138645742

IUPAC3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine
SMILESC=C/C=C\C(C)=C(C)\N=C(/C)C(C)C
InChIInChI=1S/C13H21N/c1-7-8-9-11(4)13(6)14-12(5)10(2)3/h7-10H,1H2,2-6H3/b9-8-,13-11+,14-12+
InChIKeyFNOGSHQIXSGOEI-CJOBGRDNSA-N
MW191.32 g/mol
LogP4.14
Rot. Bonds4

About 3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine

3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine (PubChem CID 138645742) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine.

Molecular Properties

Compound Name3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine
PubChem CID138645742
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine
SMILESC=C/C=C\C(C)=C(C)\N=C(/C)C(C)C
InChIInChI=1S/C13H21N/c1-7-8-9-11(4)13(6)14-12(5)10(2)3/h7-10H,1H2,2-6H3/b9-8-,13-11+,14-12+
InChIKeyFNOGSHQIXSGOEI-CJOBGRDNSA-N
XLogP4.14
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 54.14
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-[(2E,4Z)-1-fluoro-3-methylhepta-2,4,6-trien-2-yl]-3-methylbutan-2-imine
CID 170144865
N-[(3Z,5Z,7E)-7-fluoro-3-methylnona-3,5,7-trien-4-yl]butan-2-imine
CID 142507841
N-[(2E,4E)-4-fluoro-3-prop-1-en-2-ylocta-2,4-dien-2-yl]butan-2-imine
CID 145143946
N-[(Z)-3,4-dimethylpent-2-en-2-yl]-3-methylbutan-2-imine
CID 59879256
N-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]propan-2-imine
CID 88529325
(3Z)-4-methyl-N-prop-1-en-2-ylhexa-3,5-dien-2-imine
CID 88576597
3-methyl-N-[(Z)-4-methylpent-2-en-3-yl]butan-2-imine
CID 88884465
N-[(3E)-2,6-dimethylhepta-1,3,5-trien-3-yl]-3-methylbut-3-en-2-imine
CID 88948199
(6Z)-2,5,8-trimethyl-4,5-dihydro-1-benzazocine
CID 89070251
3,3-dimethyl-N-[(3E,5Z,7Z)-4-methylnona-3,5,7-trien-3-yl]butan-2-imine
CID 89258854
N-[(3E,5Z)-3,6-dimethylocta-1,3,5,7-tetraen-4-yl]butan-2-imine
CID 89343314
N-[(4E)-2-methylhexa-2,4-dien-3-yl]-6-methylidenecyclohexa-2,4-dien-1-imine
CID 89441658

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine?
The IUPAC name of 3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine (CID 138645742) is 3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine.
What is the SMILES notation for 3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine?
The canonical SMILES for 3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine is C=C/C=C\C(C)=C(C)\N=C(/C)C(C)C.
What is the InChIKey of 3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine?
The InChIKey is FNOGSHQIXSGOEI-CJOBGRDNSA-N. The full InChI is InChI=1S/C13H21N/c1-7-8-9-11(4)13(6)14-12(5)10(2)3/h7-10H,1H2,2-6H3/b9-8-,13-11+,14-12+.
What are the key properties of 3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine?
3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine has a molecular weight of 191.32 g/mol, XLogP of 4.14, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2E,4Z)-3-methylhepta-2,4,6-trien-2-yl]butan-2-imine is sourced from PubChem (CID 138645742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).