2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile

C12H15ClN2O2 — CID 55152425

IUPAC2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile
SMILESCOCC(O)CN(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c1-15(7-11(16)8-17-2)10-4-3-9(6-14)12(13)5-10/h3-5,11,16H,7-8H2,1-2H3
InChIKeyVGVAGKGGBIQUTC-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.66
Rot. Bonds5

About 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile

2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile (PubChem CID 55152425) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile
PubChem CID55152425
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile
SMILESCOCC(O)CN(C)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c1-15(7-11(16)8-17-2)10-4-3-9(6-14)12(13)5-10/h3-5,11,16H,7-8H2,1-2H3
InChIKeyVGVAGKGGBIQUTC-UHFFFAOYSA-N
XLogP1.66
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[2-cyanopropyl(methyl)amino]benzonitrile
CID 62944337
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 62948804
2-chloro-4-[methyl(2-propan-2-yloxyethyl)amino]benzonitrile
CID 80708433
2-chloro-4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 62944238
2-chloro-4-[2-ethoxyethyl(methyl)amino]benzonitrile
CID 81056253
2-chloro-4-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzonitrile
CID 62946990
1-methoxy-3-(4-methoxy-N-methylanilino)propan-2-ol
CID 3725441
1-(4-amino-3-methoxy-N-methylanilino)-3-methoxypropan-2-ol
CID 63676060
2-chloro-4-(4-hydroxy-N-methylanilino)benzonitrile
CID 107735142
4-[(3-amino-4-methylpentyl)-methylamino]-2-chlorobenzonitrile
CID 113285627
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzoic acid
CID 113400011

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile?
The IUPAC name of 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile (CID 55152425) is 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile is COCC(O)CN(C)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile?
The InChIKey is VGVAGKGGBIQUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-15(7-11(16)8-17-2)10-4-3-9(6-14)12(13)5-10/h3-5,11,16H,7-8H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile?
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile has a molecular weight of 254.72 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzonitrile is sourced from PubChem (CID 55152425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).