N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine

C12H19N — CID 66749595

IUPACN-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine
SMILESCC(C)CC(C)N=C1C=CCC=C1
InChIInChI=1S/C12H19N/c1-10(2)9-11(3)13-12-7-5-4-6-8-12/h5-8,10-11H,4,9H2,1-3H3
InChIKeyHQJAZWYZFJEWTP-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.38
Rot. Bonds3

About N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine

N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine (PubChem CID 66749595) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine.

Molecular Properties

Compound NameN-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine
PubChem CID66749595
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC NameN-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine
SMILESCC(C)CC(C)N=C1C=CCC=C1
InChIInChI=1S/C12H19N/c1-10(2)9-11(3)13-12-7-5-4-6-8-12/h5-8,10-11H,4,9H2,1-3H3
InChIKeyHQJAZWYZFJEWTP-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine?
The IUPAC name of N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine (CID 66749595) is N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine.
What is the SMILES notation for N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine?
The canonical SMILES for N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine is CC(C)CC(C)N=C1C=CCC=C1.
What is the InChIKey of N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine?
The InChIKey is HQJAZWYZFJEWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-10(2)9-11(3)13-12-7-5-4-6-8-12/h5-8,10-11H,4,9H2,1-3H3.
What are the key properties of N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine?
N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-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 N-(4-methylpentan-2-yl)cyclohexa-2,5-dien-1-imine is sourced from PubChem (CID 66749595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).