3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile

C12H15ClN2O2 — CID 171890237

IUPAC3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
SMILESCNCCC(O)C(O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O2/c1-15-5-4-11(16)12(17)9-3-2-8(7-14)6-10(9)13/h2-3,6,11-12,15-17H,4-5H2,1H3
InChIKeyYWDVCMJFCZRBNO-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.22
Rot. Bonds5

About 3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile

3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile (PubChem CID 171890237) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
PubChem CID171890237
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
SMILESCNCCC(O)C(O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O2/c1-15-5-4-11(16)12(17)9-3-2-8(7-14)6-10(9)13/h2-3,6,11-12,15-17H,4-5H2,1H3
InChIKeyYWDVCMJFCZRBNO-UHFFFAOYSA-N
XLogP1.22
TPSA76.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-chloro-4-cyanophenyl)-2,3-dihydroxypropyl]acetamide
CID 170830078
4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
CID 171890030
4-(2-chloro-4-cyanophenyl)-3,4-dihydroxybutanoic acid
CID 171877695
2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol
CID 171891291
1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889809
1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889780
4-chloro-3-(1,2-dihydroxy-4-sulfanylbutyl)benzonitrile
CID 171874110
3-(4-chloro-1,2-dihydroxybutyl)-4-methylbenzonitrile
CID 171893855
N-[4-(5-cyano-2-methylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883104
4-(4-chloro-1,2-dihydroxybutyl)-3-fluorobenzonitrile
CID 171893826
4-[(1S)-1-amino-3-hydroxypropyl]-3-chlorobenzonitrile
CID 130744262

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile?
The IUPAC name of 3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile (CID 171890237) is 3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile is CNCCC(O)C(O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile?
The InChIKey is YWDVCMJFCZRBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-15-5-4-11(16)12(17)9-3-2-8(7-14)6-10(9)13/h2-3,6,11-12,15-17H,4-5H2,1H3.
What are the key properties of 3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile?
3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile has a molecular weight of 254.72 g/mol, XLogP of 1.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile is sourced from PubChem (CID 171890237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).