1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol

C11H16ClNO3 — CID 171889809

IUPAC1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(O)ccc1Cl
InChIInChI=1S/C11H16ClNO3/c1-13-5-4-10(15)11(16)8-6-7(14)2-3-9(8)12/h2-3,6,10-11,13-16H,4-5H2,1H3
InChIKeyHBLUBWZGHVFSSD-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.05
Rot. Bonds5

About 1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol

1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171889809) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171889809
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(O)ccc1Cl
InChIInChI=1S/C11H16ClNO3/c1-13-5-4-10(15)11(16)8-6-7(14)2-3-9(8)12/h2-3,6,10-11,13-16H,4-5H2,1H3
InChIKeyHBLUBWZGHVFSSD-UHFFFAOYSA-N
XLogP1.05
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chloro-5-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889780
1-(5-bromo-2-chlorophenyl)-4-(methylamino)butane-1,2-diol
CID 171891291
4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
CID 171890030
4-azido-1-(2-chloro-5-hydroxyphenyl)butane-1,2-diol
CID 171879057
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
3-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890237
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
3-(2-amino-1-hydroxypropyl)-4-chlorophenol
CID 84670328
1-[5-fluoro-2-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890738
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890745
methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891383

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol (CID 171889809) is 1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(O)ccc1Cl.
What is the InChIKey of 1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is HBLUBWZGHVFSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3/c1-13-5-4-10(15)11(16)8-6-7(14)2-3-9(8)12/h2-3,6,10-11,13-16H,4-5H2,1H3.
What are the key properties of 1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol?
1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 245.71 g/mol, XLogP of 1.05, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171889809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).