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

C12H15ClN2O2 — CID 171890245

IUPAC2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
SMILESCNCCC(O)C(O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c1-15-5-4-11(16)12(17)8-2-3-9(7-14)10(13)6-8/h2-3,6,11-12,15-17H,4-5H2,1H3
InChIKeyGNPFUCVESQWVQH-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.22
Rot. Bonds5

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

2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile (PubChem CID 171890245) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
PubChem CID171890245
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
SMILESCNCCC(O)C(O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C12H15ClN2O2/c1-15-5-4-11(16)12(17)8-2-3-9(7-14)10(13)6-8/h2-3,6,11-12,15-17H,4-5H2,1H3
InChIKeyGNPFUCVESQWVQH-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

1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
CID 171881285
2-chloro-4-(1,2,3-trihydroxypropyl)benzonitrile
CID 170817886
4-[1,2-dihydroxy-4-(methylamino)butyl]-2-nitrobenzonitrile
CID 171890856
2-chloro-4-(3-cyano-1,2-dihydroxypropyl)benzonitrile
CID 171900994
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890745
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890237
9H-fluoren-9-ylmethyl N-[4-(3-chloro-4-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171886661
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
4-[1,2-dihydroxy-4-(methylamino)butyl]-2,6-difluorobenzonitrile
CID 171890638

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile?
The IUPAC name of 2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile (CID 171890245) is 2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile?
The canonical SMILES for 2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile is CNCCC(O)C(O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile?
The InChIKey is GNPFUCVESQWVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-15-5-4-11(16)12(17)8-2-3-9(7-14)10(13)6-8/h2-3,6,11-12,15-17H,4-5H2,1H3.
What are the key properties of 2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile?
2-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 2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile is sourced from PubChem (CID 171890245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).