1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine

C12H19N — CID 88907679

IUPAC1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC)C1=C(C)C=CC(C)C1
InChIInChI=1S/C12H19N/c1-4-5-12(13)11-8-9(2)6-7-10(11)3/h6-7,9,13H,4-5,8H2,1-3H3/b13-12+
InChIKeyPILAWHFPFCXYTG-OUKQBFOZSA-N
MW177.29 g/mol
LogP3.72
Rot. Bonds3

About 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine

1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine (PubChem CID 88907679) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine.

Molecular Properties

Compound Name1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine
PubChem CID88907679
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine
SMILES[H]/N=C(\CCC)C1=C(C)C=CC(C)C1
InChIInChI=1S/C12H19N/c1-4-5-12(13)11-8-9(2)6-7-10(11)3/h6-7,9,13H,4-5,8H2,1-3H3/b13-12+
InChIKeyPILAWHFPFCXYTG-OUKQBFOZSA-N
XLogP3.72
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-Ethenyl-2,4-difluoro-5,12-dimethyl-3-(trifluoromethyl)tetradeca-2,4,7-trien-6-imine
CID 91463138
9-Fluoro-5,7-dimethyldodeca-7,9-dien-4-imine
CID 123799788
[2-Fluoro-4-imino-3,5-di(propan-2-yl)cyclohexa-2,5-dien-1-ylidene]methylideneazanide
CID 142522964
(6Z)-10-(4-fluoro-6-methylcyclohexa-1,3-dien-1-yl)undeca-1,6-dien-5-imine
CID 153399956
3-Fluoro-5-methyl-4-(3-methylbut-1-en-2-yl)-6-methylidenecyclohexa-2,4-dien-1-imine
CID 178827092
1-Cyclohexyl-imino-2-butene
CID 129765474
6-(2-Iminocyclohexyl)cyclohexa-2,4-dien-1-imine
CID 134859228
(6Z,8Z)-10-ethyl-2-fluoro-4,6-dimethyl-10,10a-dihydro-1H-benzo[8]annulen-5-imine
CID 142313968
3-Fluoro-4-(iminomethylidene)-2,6-di(propan-2-yl)cyclohexa-2,5-dien-1-imine
CID 142522965
(6Z,8Z)-4-fluoro-2,6-dimethyl-10-propylidene-1,10a-dihydrobenzo[8]annulen-5-imine
CID 144913873
3-[6-Fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]penta-3,4-dien-2-imine
CID 153654563
4-[(3E,7E)-7-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]nona-3,7-dien-2-yl]cyclohex-3-en-1-imine
CID 162546879

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine?
The IUPAC name of 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine (CID 88907679) is 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine.
What is the SMILES notation for 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine?
The canonical SMILES for 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine is [H]/N=C(\CCC)C1=C(C)C=CC(C)C1.
What is the InChIKey of 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine?
The InChIKey is PILAWHFPFCXYTG-OUKQBFOZSA-N. The full InChI is InChI=1S/C12H19N/c1-4-5-12(13)11-8-9(2)6-7-10(11)3/h6-7,9,13H,4-5,8H2,1-3H3/b13-12+.
What are the key properties of 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine?
1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine has a molecular weight of 177.29 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylcyclohexa-1,3-dien-1-yl)butan-1-imine is sourced from PubChem (CID 88907679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).