4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile

C16H22ClN3 — CID 66703641

IUPAC4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile
SMILESCN(C)CC1(Nc2cc(Cl)ccc2C#N)CCCCC1
InChIInChI=1S/C16H22ClN3/c1-20(2)12-16(8-4-3-5-9-16)19-15-10-14(17)7-6-13(15)11-18/h6-7,10,19H,3-5,8-9,12H2,1-2H3
InChIKeyYNLCXFAEVJSWKF-UHFFFAOYSA-N
MW291.83 g/mol
LogP3.89
Rot. Bonds4

About 4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile

4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile (PubChem CID 66703641) has the molecular formula C16H22ClN3 and a molecular weight of 291.83 g/mol. Its IUPAC name is 4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile
PubChem CID66703641
Molecular FormulaC16H22ClN3
Molecular Weight291.83 g/mol
Exact Mass291.15
IUPAC Name4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile
SMILESCN(C)CC1(Nc2cc(Cl)ccc2C#N)CCCCC1
InChIInChI=1S/C16H22ClN3/c1-20(2)12-16(8-4-3-5-9-16)19-15-10-14(17)7-6-13(15)11-18/h6-7,10,19H,3-5,8-9,12H2,1-2H3
InChIKeyYNLCXFAEVJSWKF-UHFFFAOYSA-N
XLogP3.89
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.83
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
CID 63083467
2-[1-(5-chloro-2-cyanoanilino)cyclobutyl]acetic acid
CID 79846241
1-(5-chloro-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 63082412
4-chloro-2-[[1-(hydroxymethyl)-4-methylcyclohexyl]amino]benzonitrile
CID 63083817
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 114905281
4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 115669087
4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
CID 107268962
2-(1-aminocyclohexyl)-N-(5-chloro-2-cyanophenyl)acetamide
CID 64684415
2-[1-(2-cyano-5-methylanilino)cyclopentyl]acetic acid
CID 64701166
1-(aminomethyl)-N-(5-chloro-2-cyanophenyl)cyclopentane-1-carboxamide
CID 115434808
4-chloro-2-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817293
5-chloro-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzonitrile
CID 115868668

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile?
The IUPAC name of 4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile (CID 66703641) is 4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile?
The canonical SMILES for 4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile is CN(C)CC1(Nc2cc(Cl)ccc2C#N)CCCCC1.
What is the InChIKey of 4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile?
The InChIKey is YNLCXFAEVJSWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3/c1-20(2)12-16(8-4-3-5-9-16)19-15-10-14(17)7-6-13(15)11-18/h6-7,10,19H,3-5,8-9,12H2,1-2H3.
What are the key properties of 4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile?
4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile has a molecular weight of 291.83 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[1-[(dimethylamino)methyl]cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 66703641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).