2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile

C17H17ClN2O — CID 43775126

IUPAC2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile
SMILESCOc1cc(C)ccc1C(C)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H17ClN2O/c1-11-4-7-15(17(8-11)21-3)12(2)20-14-6-5-13(10-19)16(18)9-14/h4-9,12,20H,1-3H3
InChIKeyVLFQUQZRMPERQW-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.70
Rot. Bonds4

About 2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile

2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile (PubChem CID 43775126) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile
PubChem CID43775126
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile
SMILESCOc1cc(C)ccc1C(C)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H17ClN2O/c1-11-4-7-15(17(8-11)21-3)12(2)20-14-6-5-13(10-19)16(18)9-14/h4-9,12,20H,1-3H3
InChIKeyVLFQUQZRMPERQW-UHFFFAOYSA-N
XLogP4.70
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133314572
2-chloro-4-[1-(2-methylphenyl)ethylamino]benzonitrile
CID 43347988
4-[1-(2-aminophenyl)ethylamino]-2-chlorobenzonitrile
CID 55151861
N-[1-(2-methoxy-4-methylphenyl)ethyl]-3-methylaniline
CID 43755641
2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile
CID 115658366
2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43759088
2-(3-chloro-4-methoxyanilino)-4-methylbenzonitrile
CID 62302270
3-chloro-N-[1-(2,4-dimethoxyphenyl)ethyl]-4-methylaniline
CID 43102736
2-chloro-4-[1-(2,4-dichloro-5-fluorophenyl)ethylamino]benzonitrile
CID 43775118
4-ethyl-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43764329
2,5-dichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]-4-methylaniline
CID 104726578
2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 43775110

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile (CID 43775126) is 2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile is COc1cc(C)ccc1C(C)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile?
The InChIKey is VLFQUQZRMPERQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-11-4-7-15(17(8-11)21-3)12(2)20-14-6-5-13(10-19)16(18)9-14/h4-9,12,20H,1-3H3.
What are the key properties of 2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile?
2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile is sourced from PubChem (CID 43775126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).