N-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine

C12H19N — CID 87945903

IUPACN-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine
SMILESCC[C@H](C)/N=C(\C)C1C=CC=CC1
InChIInChI=1S/C12H19N/c1-4-10(2)13-11(3)12-8-6-5-7-9-12/h5-8,10,12H,4,9H2,1-3H3/b13-11+/t10-,12?/m0/s1
InChIKeyKUQLUTKMFLEFIS-OSIMGRJOSA-N
MW177.29 g/mol
LogP3.38
Rot. Bonds3

About N-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine

N-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine (PubChem CID 87945903) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine
PubChem CID87945903
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC NameN-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine
SMILESCC[C@H](C)/N=C(\C)C1C=CC=CC1
InChIInChI=1S/C12H19N/c1-4-10(2)13-11(3)12-8-6-5-7-9-12/h5-8,10,12H,4,9H2,1-3H3/b13-11+/t10-,12?/m0/s1
InChIKeyKUQLUTKMFLEFIS-OSIMGRJOSA-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-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine?
The IUPAC name of N-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine (CID 87945903) is N-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine.
What is the SMILES notation for N-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine?
The canonical SMILES for N-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine is CC[C@H](C)/N=C(\C)C1C=CC=CC1.
What is the InChIKey of N-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine?
The InChIKey is KUQLUTKMFLEFIS-OSIMGRJOSA-N. The full InChI is InChI=1S/C12H19N/c1-4-10(2)13-11(3)12-8-6-5-7-9-12/h5-8,10,12H,4,9H2,1-3H3/b13-11+/t10-,12?/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine?
N-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine 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-[(2S)-butan-2-yl]-1-cyclohexa-2,4-dien-1-ylethanimine is sourced from PubChem (CID 87945903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).