2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile

C18H20ClN3O — CID 95699781

IUPAC2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile
SMILESCOc1cccc([C@H](CNc2ccc(C#N)c(Cl)c2)N(C)C)c1
InChIInChI=1S/C18H20ClN3O/c1-22(2)18(13-5-4-6-16(9-13)23-3)12-21-15-8-7-14(11-20)17(19)10-15/h4-10,18,21H,12H2,1-3H3/t18-/m0/s1
InChIKeyHOOOZNHKCUCLGP-SFHVURJKSA-N
MW329.83 g/mol
LogP3.94
Rot. Bonds6

About 2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile

2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile (PubChem CID 95699781) has the molecular formula C18H20ClN3O and a molecular weight of 329.83 g/mol. Its IUPAC name is 2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile
PubChem CID95699781
Molecular FormulaC18H20ClN3O
Molecular Weight329.83 g/mol
Exact Mass329.13
IUPAC Name2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile
SMILESCOc1cccc([C@H](CNc2ccc(C#N)c(Cl)c2)N(C)C)c1
InChIInChI=1S/C18H20ClN3O/c1-22(2)18(13-5-4-6-16(9-13)23-3)12-21-15-8-7-14(11-20)17(19)10-15/h4-10,18,21H,12H2,1-3H3/t18-/m0/s1
InChIKeyHOOOZNHKCUCLGP-SFHVURJKSA-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-[[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]benzonitrile
CID 56553656
2-chloro-4-[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]benzonitrile
CID 133297837
3-chloro-1-(3-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 116907619
2-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 45001535
4-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-2,2-dimethylbutanenitrile
CID 65248514
1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 24528863
N'-ethyl-1-(3-methoxyphenyl)-N,N-dimethylethane-1,2-diamine
CID 43177837
3-[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]pentanenitrile
CID 43175328
2-chloro-5-[1-(3-methoxyphenyl)ethylamino]benzonitrile
CID 43686946
4-[[2-(dimethylamino)-2-phenylethyl]amino]-2-(trifluoromethyl)benzonitrile
CID 56583938
3-(3-chloro-4-cyanoanilino)-2-phenylpropanoic acid
CID 62945342
2-chloro-4-(2,4-dimethylpentylamino)benzonitrile
CID 114200100

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile (CID 95699781) is 2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile is COc1cccc([C@H](CNc2ccc(C#N)c(Cl)c2)N(C)C)c1.
What is the InChIKey of 2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile?
The InChIKey is HOOOZNHKCUCLGP-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20ClN3O/c1-22(2)18(13-5-4-6-16(9-13)23-3)12-21-15-8-7-14(11-20)17(19)10-15/h4-10,18,21H,12H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile?
2-chloro-4-[[(2R)-2-(dimethylamino)-2-(3-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-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]benzonitrile is sourced from PubChem (CID 95699781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).