2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile

C17H17ClN2O — CID 43775110

IUPAC2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile
SMILESCOc1ccccc1CC(C)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H17ClN2O/c1-12(9-13-5-3-4-6-17(13)21-2)20-15-8-7-14(11-19)16(18)10-15/h3-8,10,12,20H,9H2,1-2H3
InChIKeyAOHZUOXUEIYYJE-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.26
Rot. Bonds5

About 2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile

2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile (PubChem CID 43775110) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile
PubChem CID43775110
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile
SMILESCOc1ccccc1CC(C)Nc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C17H17ClN2O/c1-12(9-13-5-3-4-6-17(13)21-2)20-15-8-7-14(11-19)16(18)10-15/h3-8,10,12,20H,9H2,1-2H3
InChIKeyAOHZUOXUEIYYJE-UHFFFAOYSA-N
XLogP4.26
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[1-(4-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 43508838
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
2-chloro-4-[1-(4-fluorophenyl)propan-2-ylamino]benzonitrile
CID 63511677
2-chloro-4-[1-(2-fluoro-6-methoxyphenyl)ethylamino]benzonitrile
CID 115658366
2-chloro-4-[1-(4-hydroxyphenyl)propan-2-ylamino]benzonitrile
CID 115494021
2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile
CID 56553656
2,4-dichloro-N-[1-(2-methoxyphenyl)propan-2-yl]aniline
CID 43758711
2-chloro-4-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 62946195
2-chloro-5-methoxy-N-[1-(2-methoxyphenyl)propan-2-yl]aniline
CID 63454158
2-chloro-4-[1-(2-fluoro-4,5-dimethoxyphenyl)ethylamino]benzonitrile
CID 133314572
2-chloro-4-[1-(2-methoxy-4-methylphenyl)ethylamino]benzonitrile
CID 43775126
2-chloro-4-[1-(2-methylphenyl)ethylamino]benzonitrile
CID 43347988

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile (CID 43775110) is 2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile is COc1ccccc1CC(C)Nc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile?
The InChIKey is AOHZUOXUEIYYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c1-12(9-13-5-3-4-6-17(13)21-2)20-15-8-7-14(11-19)16(18)10-15/h3-8,10,12,20H,9H2,1-2H3.
What are the key properties of 2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile?
2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile has a molecular weight of 300.79 g/mol, XLogP of 4.26, 5 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-methoxyphenyl)propan-2-ylamino]benzonitrile is sourced from PubChem (CID 43775110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).