2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine

C12H19N — CID 143083456

IUPAC2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine
SMILESCCC(C)/C=N/C1CC=CC=C1C
InChIInChI=1S/C12H19N/c1-4-10(2)9-13-12-8-6-5-7-11(12)3/h5-7,9-10,12H,4,8H2,1-3H3/b13-9+
InChIKeyJGGOUMFGYIPRAA-UKTHLTGXSA-N
MW177.29 g/mol
LogP3.38
Rot. Bonds3

About 2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine

2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine (PubChem CID 143083456) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine.

Molecular Properties

Compound Name2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine
PubChem CID143083456
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine
SMILESCCC(C)/C=N/C1CC=CC=C1C
InChIInChI=1S/C12H19N/c1-4-10(2)9-13-12-8-6-5-7-11(12)3/h5-7,9-10,12H,4,8H2,1-3H3/b13-9+
InChIKeyJGGOUMFGYIPRAA-UKTHLTGXSA-N
XLogP3.38
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylcyclohexa-2,4-dien-1-yl)ethanimine
CID 138507988
(6R)-1-butan-2-yl-6-methylcyclohexa-1,3-diene
CID 142008819
(6R)-1-methyl-6-propylcyclohexa-1,3-diene
CID 163989420
1-[4-(2-hydroxypropyl)-7-[(2-methylcyclohexa-2,4-dien-1-yl)methyl]-1,4,7-triazonan-1-yl]propan-2-ol
CID 167191006
2-methyl-3-(2-methylcyclohexa-2,4-dien-1-yl)hex-4-en-3-amine
CID 138630825
methyl (Z)-4-[1-(2-methylcyclohexa-2,4-dien-1-yl)ethylamino]but-3-enoate
CID 163527998
6-methyl-1-propan-2-ylcyclohexa-1,3-diene
CID 22481425
2-methylcyclohexa-2,4-diene-1-sulfonamide
CID 70338600
2-dimethylphosphanyl-N-ethyl-N-methylcyclohexa-2,4-dien-1-amine
CID 138466034
(1R)-2-propan-2-ylcyclohexa-2,4-dien-1-amine
CID 139334579
1-ethyl-6-methylcyclohexa-1,3-diene
CID 91435039
6-chloro-1-(2-methylpropyl)cyclohexa-1,3-diene
CID 166712660

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine?
The IUPAC name of 2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine (CID 143083456) is 2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine.
What is the SMILES notation for 2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine?
The canonical SMILES for 2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine is CCC(C)/C=N/C1CC=CC=C1C.
What is the InChIKey of 2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine?
The InChIKey is JGGOUMFGYIPRAA-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H19N/c1-4-10(2)9-13-12-8-6-5-7-11(12)3/h5-7,9-10,12H,4,8H2,1-3H3/b13-9+.
What are the key properties of 2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine?
2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine has a molecular weight of 177.29 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylcyclohexa-2,4-dien-1-yl)butan-1-imine is sourced from PubChem (CID 143083456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).