N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine

C12H23N — CID 123487626

IUPACN-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine
SMILESC=C/C(C)=N/C(C)(C)CC(C)(C)C
InChIInChI=1S/C12H23N/c1-8-10(2)13-12(6,7)9-11(3,4)5/h8H,1,9H2,2-7H3/b13-10+
InChIKeyYJWATOJTFDISFY-JLHYYAGUSA-N
MW181.32 g/mol
LogP3.85
Rot. Bonds3

About N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine

N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine (PubChem CID 123487626) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine.

Molecular Properties

Compound NameN-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine
PubChem CID123487626
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine
SMILESC=C/C(C)=N/C(C)(C)CC(C)(C)C
InChIInChI=1S/C12H23N/c1-8-10(2)13-12(6,7)9-11(3,4)5/h8H,1,9H2,2-7H3/b13-10+
InChIKeyYJWATOJTFDISFY-JLHYYAGUSA-N
XLogP3.85
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methylbutan-2-yl)but-3-en-2-imine
CID 123145819
N-(3-methylpentan-3-yl)but-3-en-2-imine
CID 123418156
N-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine
CID 123619438
N-(3,5,5-trimethylhexan-3-yl)but-3-en-2-imine
CID 123789076

Frequently Asked Questions

What is the IUPAC name of N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine?
The IUPAC name of N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine (CID 123487626) is N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine.
What is the SMILES notation for N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine?
The canonical SMILES for N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine is C=C/C(C)=N/C(C)(C)CC(C)(C)C.
What is the InChIKey of N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine?
The InChIKey is YJWATOJTFDISFY-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H23N/c1-8-10(2)13-12(6,7)9-11(3,4)5/h8H,1,9H2,2-7H3/b13-10+.
What are the key properties of N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine?
N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine has a molecular weight of 181.32 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine is sourced from PubChem (CID 123487626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).