N-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline

C19H18ClN — CID 175834817

IUPACN-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline
SMILESCc1ccc(C2C=CC=CC2Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H18ClN/c1-14-11-12-16(18(20)13-14)17-9-5-6-10-19(17)21-15-7-3-2-4-8-15/h2-13,17,19,21H,1H3
InChIKeyQZVIBMCIHDPPCI-UHFFFAOYSA-N
MW295.81 g/mol
LogP5.34
Rot. Bonds3

About N-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline

N-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline (PubChem CID 175834817) has the molecular formula C19H18ClN and a molecular weight of 295.81 g/mol. Its IUPAC name is N-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline.

Molecular Properties

Compound NameN-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline
PubChem CID175834817
Molecular FormulaC19H18ClN
Molecular Weight295.81 g/mol
Exact Mass295.11
IUPAC NameN-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline
SMILESCc1ccc(C2C=CC=CC2Nc2ccccc2)c(Cl)c1
InChIInChI=1S/C19H18ClN/c1-14-11-12-16(18(20)13-14)17-9-5-6-10-19(17)21-15-7-3-2-4-8-15/h2-13,17,19,21H,1H3
InChIKeyQZVIBMCIHDPPCI-UHFFFAOYSA-N
XLogP5.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.81
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline?
The IUPAC name of N-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline (CID 175834817) is N-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline.
What is the SMILES notation for N-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline?
The canonical SMILES for N-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline is Cc1ccc(C2C=CC=CC2Nc2ccccc2)c(Cl)c1.
What is the InChIKey of N-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline?
The InChIKey is QZVIBMCIHDPPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN/c1-14-11-12-16(18(20)13-14)17-9-5-6-10-19(17)21-15-7-3-2-4-8-15/h2-13,17,19,21H,1H3.
What are the key properties of N-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline?
N-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline has a molecular weight of 295.81 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-chloro-4-methylphenyl)cyclohexa-2,4-dien-1-yl]aniline is sourced from PubChem (CID 175834817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).