N-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine

C12H23N — CID 89324734

IUPACN-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine
SMILESCC/C(C)=N/C=C(\C)CC(C)(C)C
InChIInChI=1S/C12H23N/c1-7-11(3)13-9-10(2)8-12(4,5)6/h9H,7-8H2,1-6H3/b10-9+,13-11+
InChIKeyLYLYHFVQPASTFO-SNMPHBPQSA-N
MW181.32 g/mol
LogP4.20
Rot. Bonds3

About N-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine

N-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine (PubChem CID 89324734) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine.

Molecular Properties

Compound NameN-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine
PubChem CID89324734
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine
SMILESCC/C(C)=N/C=C(\C)CC(C)(C)C
InChIInChI=1S/C12H23N/c1-7-11(3)13-9-10(2)8-12(4,5)6/h9H,7-8H2,1-6H3/b10-9+,13-11+
InChIKeyLYLYHFVQPASTFO-SNMPHBPQSA-N
XLogP4.20
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 ≤ 54.20
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-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine?
The IUPAC name of N-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine (CID 89324734) is N-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine.
What is the SMILES notation for N-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine?
The canonical SMILES for N-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine is CC/C(C)=N/C=C(\C)CC(C)(C)C.
What is the InChIKey of N-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine?
The InChIKey is LYLYHFVQPASTFO-SNMPHBPQSA-N. The full InChI is InChI=1S/C12H23N/c1-7-11(3)13-9-10(2)8-12(4,5)6/h9H,7-8H2,1-6H3/b10-9+,13-11+.
What are the key properties of N-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine?
N-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine has a molecular weight of 181.32 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,4,4-trimethylpent-1-enyl]butan-2-imine is sourced from PubChem (CID 89324734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).