N-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline

C21H24ClN — CID 67593100

IUPACN-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline
SMILESClc1cc(/C=C/CNc2ccccc2)ccc1C1CCCCC1
InChIInChI=1S/C21H24ClN/c22-21-16-17(8-7-15-23-19-11-5-2-6-12-19)13-14-20(21)18-9-3-1-4-10-18/h2,5-8,11-14,16,18,23H,1,3-4,9-10,15H2/b8-7+
InChIKeyLHZJMVIUXMGZAO-BQYQJAHWSA-N
MW325.88 g/mol
LogP6.51
Rot. Bonds5

About N-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline

N-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline (PubChem CID 67593100) has the molecular formula C21H24ClN and a molecular weight of 325.88 g/mol. Its IUPAC name is N-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline.

Molecular Properties

Compound NameN-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline
PubChem CID67593100
Molecular FormulaC21H24ClN
Molecular Weight325.88 g/mol
Exact Mass325.16
IUPAC NameN-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline
SMILESClc1cc(/C=C/CNc2ccccc2)ccc1C1CCCCC1
InChIInChI=1S/C21H24ClN/c22-21-16-17(8-7-15-23-19-11-5-2-6-12-19)13-14-20(21)18-9-3-1-4-10-18/h2,5-8,11-14,16,18,23H,1,3-4,9-10,15H2/b8-7+
InChIKeyLHZJMVIUXMGZAO-BQYQJAHWSA-N
XLogP6.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.88
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline?
The IUPAC name of N-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline (CID 67593100) is N-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline.
What is the SMILES notation for N-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline?
The canonical SMILES for N-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline is Clc1cc(/C=C/CNc2ccccc2)ccc1C1CCCCC1.
What is the InChIKey of N-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline?
The InChIKey is LHZJMVIUXMGZAO-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H24ClN/c22-21-16-17(8-7-15-23-19-11-5-2-6-12-19)13-14-20(21)18-9-3-1-4-10-18/h2,5-8,11-14,16,18,23H,1,3-4,9-10,15H2/b8-7+.
What are the key properties of N-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline?
N-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline has a molecular weight of 325.88 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(3-chloro-4-cyclohexylphenyl)prop-2-enyl]aniline is sourced from PubChem (CID 67593100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).