1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol

C11H16ClNO3 — CID 171889814

IUPAC1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C11H16ClNO3/c1-13-5-4-10(15)11(16)7-2-3-9(14)8(12)6-7/h2-3,6,10-11,13-16H,4-5H2,1H3
InChIKeyDNOBAISWSVBTDJ-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.05
Rot. Bonds5

About 1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol

1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171889814) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171889814
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1ccc(O)c(Cl)c1
InChIInChI=1S/C11H16ClNO3/c1-13-5-4-10(15)11(16)7-2-3-9(14)8(12)6-7/h2-3,6,10-11,13-16H,4-5H2,1H3
InChIKeyDNOBAISWSVBTDJ-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

2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
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-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2-hydroxyphenyl]ethanone
CID 171890501
1-(4-hydroxy-3-methoxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171890088
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890244
1-(2-chloro-5-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889809
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043
1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891027
1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171889742

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol (CID 171889814) is 1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1ccc(O)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is DNOBAISWSVBTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3/c1-13-5-4-10(15)11(16)7-2-3-9(14)8(12)6-7/h2-3,6,10-11,13-16H,4-5H2,1H3.
What are the key properties of 1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol?
1-(3-chloro-4-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-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171889814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).