5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile

C12H15ClN2O — CID 168639832

IUPAC5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile
SMILESCc1cc(C)c(NCC(O)CCl)cc1C#N
InChIInChI=1S/C12H15ClN2O/c1-8-3-9(2)12(4-10(8)6-14)15-7-11(16)5-13/h3-4,11,15-16H,5,7H2,1-2H3
InChIKeyNNZLCGSFCAJDGO-UHFFFAOYSA-N
MW238.72 g/mol
LogP2.19
Rot. Bonds4

About 5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile

5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile (PubChem CID 168639832) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile.

Molecular Properties

Compound Name5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile
PubChem CID168639832
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile
SMILESCc1cc(C)c(NCC(O)CCl)cc1C#N
InChIInChI=1S/C12H15ClN2O/c1-8-3-9(2)12(4-10(8)6-14)15-7-11(16)5-13/h3-4,11,15-16H,5,7H2,1-2H3
InChIKeyNNZLCGSFCAJDGO-UHFFFAOYSA-N
XLogP2.19
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-chloro-3-(2,4-dimethyl-5-methylsulfonylanilino)propan-2-ol
CID 168637485
5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile
CID 168640252
4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 113238789
2-chloro-3-[(3-chloro-2-hydroxypropyl)amino]-6-methylphenol
CID 168640691
4-chloro-5-[(3-chloro-2-hydroxypropyl)amino]-2-methylphenol
CID 168640862
2-chloro-4-(2,3-dihydroxypropylamino)-3-methylbenzonitrile
CID 126600352
2-chloro-4-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbenzonitrile
CID 126600350
1-chloro-3-[(6-methyl-2,3-dihydro-1H-inden-4-yl)amino]propan-2-ol
CID 168637341
4-[(3-chloro-2-hydroxypropyl)amino]-3-methyl-N-(2-methylpropyl)benzamide
CID 168637114
3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide
CID 168637118
2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile
CID 107931329
N-[4-[(3-chloro-2-hydroxypropyl)amino]-3-methylphenyl]methanesulfonamide
CID 168638237

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile?
The IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile (CID 168639832) is 5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile.
What is the SMILES notation for 5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile?
The canonical SMILES for 5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile is Cc1cc(C)c(NCC(O)CCl)cc1C#N.
What is the InChIKey of 5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile?
The InChIKey is NNZLCGSFCAJDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-8-3-9(2)12(4-10(8)6-14)15-7-11(16)5-13/h3-4,11,15-16H,5,7H2,1-2H3.
What are the key properties of 5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile?
5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile has a molecular weight of 238.72 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile is sourced from PubChem (CID 168639832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).