1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol

C12H18ClNO3 — CID 171890117

IUPAC1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(Cl)c(CO)c1
InChIInChI=1S/C12H18ClNO3/c1-14-5-4-11(16)12(17)8-2-3-10(13)9(6-8)7-15/h2-3,6,11-12,14-17H,4-5,7H2,1H3
InChIKeyBGGPTWMWZUIRIE-UHFFFAOYSA-N
MW259.73 g/mol
LogP0.84
Rot. Bonds6

About 1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol

1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol (PubChem CID 171890117) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
PubChem CID171890117
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(Cl)c(CO)c1
InChIInChI=1S/C12H18ClNO3/c1-14-5-4-11(16)12(17)8-2-3-10(13)9(6-8)7-15/h2-3,6,11-12,14-17H,4-5,7H2,1H3
InChIKeyBGGPTWMWZUIRIE-UHFFFAOYSA-N
XLogP0.84
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]acetamide
CID 171882949
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171861934
1-[4-(hydroxymethyl)-3-methoxyphenyl]-4-(methylamino)butane-1,2-diol
CID 171890514
1-[3-(hydroxymethyl)-4-nitrophenyl]-4-(methylamino)butane-1,2-diol
CID 171890926
2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890745
4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171900866
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
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

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol (CID 171890117) is 1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ccc(Cl)c(CO)c1.
What is the InChIKey of 1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol?
The InChIKey is BGGPTWMWZUIRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3/c1-14-5-4-11(16)12(17)8-2-3-10(13)9(6-8)7-15/h2-3,6,11-12,14-17H,4-5,7H2,1H3.
What are the key properties of 1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol?
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol has a molecular weight of 259.73 g/mol, XLogP of 0.84, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).