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

C13H25N — CID 123619438

IUPACN-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine
SMILESC=C/C(C)=N/C(C)(C)CC(C)(C)CC
InChIInChI=1S/C13H25N/c1-8-11(3)14-13(6,7)10-12(4,5)9-2/h8H,1,9-10H2,2-7H3/b14-11+
InChIKeyKWAXCFDIYDHPTN-SDNWHVSQSA-N
MW195.35 g/mol
LogP4.24
Rot. Bonds5

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

N-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine (PubChem CID 123619438) has the molecular formula C13H25N and a molecular weight of 195.35 g/mol. Its IUPAC name is N-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine.

Molecular Properties

Compound NameN-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine
PubChem CID123619438
Molecular FormulaC13H25N
Molecular Weight195.35 g/mol
Exact Mass195.20
IUPAC NameN-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine
SMILESC=C/C(C)=N/C(C)(C)CC(C)(C)CC
InChIInChI=1S/C13H25N/c1-8-11(3)14-13(6,7)10-12(4,5)9-2/h8H,1,9-10H2,2-7H3/b14-11+
InChIKeyKWAXCFDIYDHPTN-SDNWHVSQSA-N
XLogP4.24
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.35
LogP ≤ 54.24
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-(3-methylpentan-3-yl)but-3-en-2-imine
CID 123418156
N-(2,4,4-trimethylpentan-2-yl)but-3-en-2-imine
CID 123487626
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-trimethylhexan-2-yl)but-3-en-2-imine?
The IUPAC name of N-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine (CID 123619438) is N-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine.
What is the SMILES notation for N-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine?
The canonical SMILES for N-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine is C=C/C(C)=N/C(C)(C)CC(C)(C)CC.
What is the InChIKey of N-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine?
The InChIKey is KWAXCFDIYDHPTN-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H25N/c1-8-11(3)14-13(6,7)10-12(4,5)9-2/h8H,1,9-10H2,2-7H3/b14-11+.
What are the key properties of N-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine?
N-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine has a molecular weight of 195.35 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4,4-trimethylhexan-2-yl)but-3-en-2-imine is sourced from PubChem (CID 123619438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).