5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile

C11H14ClN3O — CID 168640252

IUPAC5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile
SMILESCNc1ccc(NCC(O)CCl)cc1C#N
InChIInChI=1S/C11H14ClN3O/c1-14-11-3-2-9(4-8(11)6-13)15-7-10(16)5-12/h2-4,10,14-16H,5,7H2,1H3
InChIKeyDBFZFYQLEIEYRW-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.61
Rot. Bonds5

About 5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile

5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile (PubChem CID 168640252) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile.

Molecular Properties

Compound Name5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile
PubChem CID168640252
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile
SMILESCNc1ccc(NCC(O)CCl)cc1C#N
InChIInChI=1S/C11H14ClN3O/c1-14-11-3-2-9(4-8(11)6-13)15-7-10(16)5-12/h2-4,10,14-16H,5,7H2,1H3
InChIKeyDBFZFYQLEIEYRW-UHFFFAOYSA-N
XLogP1.61
TPSA68.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-chloro-2-hydroxypropyl)amino]-2-morpholin-4-ylbenzonitrile
CID 168637689
5-[(3-chloro-2-hydroxypropyl)amino]-2,4-dimethylbenzonitrile
CID 168639832
1-chloro-3-(3-ethynyl-4-methoxyanilino)propan-2-ol
CID 168638664
2-fluoro-5-[(2-hydroxy-3-propan-2-yloxypropyl)amino]benzonitrile
CID 55058015
2-chloro-5-(2-methylpropylamino)benzonitrile
CID 43686844
2-[(2-hydroxy-4,4-dimethylpentyl)amino]-5-methylbenzonitrile
CID 107931329
5-chloro-2-(2-hydroxypropylamino)benzonitrile
CID 62493477
1-chloro-3-(4-fluoro-3-methoxyanilino)propan-2-ol
CID 168636388
ethyl 4-(3-cyano-4-fluoroanilino)-3-hydroxybutanoate
CID 103247889
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780
2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid
CID 168638081
4-chloro-2-[(2-hydroxy-4-methylpentyl)amino]benzonitrile
CID 113238789

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile?
The IUPAC name of 5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile (CID 168640252) is 5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile.
What is the SMILES notation for 5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile?
The canonical SMILES for 5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile is CNc1ccc(NCC(O)CCl)cc1C#N.
What is the InChIKey of 5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile?
The InChIKey is DBFZFYQLEIEYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-14-11-3-2-9(4-8(11)6-13)15-7-10(16)5-12/h2-4,10,14-16H,5,7H2,1H3.
What are the key properties of 5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile?
5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile has a molecular weight of 239.71 g/mol, XLogP of 1.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-hydroxypropyl)amino]-2-(methylamino)benzonitrile is sourced from PubChem (CID 168640252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).