2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile

C18H20ClN3O — CID 56553656

IUPAC2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile
SMILESCOc1ccccc1C(CNc1ccc(C#N)c(Cl)c1)N(C)C
InChIInChI=1S/C18H20ClN3O/c1-22(2)17(15-6-4-5-7-18(15)23-3)12-21-14-9-8-13(11-20)16(19)10-14/h4-10,17,21H,12H2,1-3H3
InChIKeyWKWHQGPZRIYFPD-UHFFFAOYSA-N
MW329.83 g/mol
LogP3.94
Rot. Bonds6

About 2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile

2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile (PubChem CID 56553656) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile
PubChem CID56553656
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile
SMILESCOc1ccccc1C(CNc1ccc(C#N)c(Cl)c1)N(C)C
InChIInChI=1S/C18H20ClN3O/c1-22(2)17(15-6-4-5-7-18(15)23-3)12-21-14-9-8-13(11-20)16(19)10-14/h4-10,17,21H,12H2,1-3H3
InChIKeyWKWHQGPZRIYFPD-UHFFFAOYSA-N
XLogP3.94
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.83
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile
CID 95699781
2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile
CID 133297837
2-chloro-4-[1-(2-methoxyphenyl)propan-2-ylamino]benzonitrile
CID 43775110
5-[(3-chloro-4-cyanoanilino)methyl]-2-methoxybenzonitrile
CID 65336304
3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
CID 62945342
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100
2-chloro-4-[(4-hydroxy-3,3-dimethyl-2-phenylbutyl)amino]benzonitrile
CID 133400367
4-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-2-chlorobenzonitrile
CID 112831630
4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 56583938
N-(3-chloro-4-cyanophenyl)-2-[methyl(1-phenylethyl)amino]acetamide
CID 18191756
2-chloro-4-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 63540083
2-[(3-chloro-4-methoxyanilino)methyl]benzonitrile
CID 28570636

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile (CID 56553656) is 2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile is COc1ccccc1C(CNc1ccc(C#N)c(Cl)c1)N(C)C.
What is the InChIKey of 2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile?
The InChIKey is WKWHQGPZRIYFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-22(2)17(15-6-4-5-7-18(15)23-3)12-21-14-9-8-13(11-20)16(19)10-14/h4-10,17,21H,12H2,1-3H3.
What are the key properties of 2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile?
2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile has a molecular weight of 329.83 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile is sourced from PubChem (CID 56553656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).