1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol

C10H14ClNO3 — CID 171893590

IUPAC1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
SMILESNc1cc(C(O)C(O)CCCl)ccc1O
InChIInChI=1S/C10H14ClNO3/c11-4-3-9(14)10(15)6-1-2-8(13)7(12)5-6/h1-2,5,9-10,13-15H,3-4,12H2
InChIKeyXFZXJFBIZNQWEV-UHFFFAOYSA-N
MW231.68 g/mol
LogP1.00
Rot. Bonds4

About 1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol

1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol (PubChem CID 171893590) has the molecular formula C10H14ClNO3 and a molecular weight of 231.68 g/mol. Its IUPAC name is 1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol.

Molecular Properties

Compound Name1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
PubChem CID171893590
Molecular FormulaC10H14ClNO3
Molecular Weight231.68 g/mol
Exact Mass231.07
IUPAC Name1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
SMILESNc1cc(C(O)C(O)CCCl)ccc1O
InChIInChI=1S/C10H14ClNO3/c11-4-3-9(14)10(15)6-1-2-8(13)7(12)5-6/h1-2,5,9-10,13-15H,3-4,12H2
InChIKeyXFZXJFBIZNQWEV-UHFFFAOYSA-N
XLogP1.00
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.68
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(3-amino-4-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873882
1-[5-(4-chloro-1,2-dihydroxybutyl)-2-hydroxyphenyl]ethanone
CID 171894084
1-(4-amino-3-nitrophenyl)-4-chlorobutane-1,2-diol
CID 171894192
1-(4-amino-3-hydroxyphenyl)-3-chloropropane-1,2-diol
CID 171861803
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
1-(2-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893574
4-chloro-1-(3,5-difluorophenyl)butane-1,2-diol
CID 171893381
4-chloro-1-[4-(chloromethyl)-3-fluorophenyl]butane-1,2-diol
CID 171893650
2-amino-4-[(1R)-1-hydroxyethyl]phenol
CID 96570825
1-(3-amino-4-fluorophenyl)butane-1,2,4-triol
CID 171872014
4-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)butane-1,2-diol
CID 171893991
4-chloro-1-(3-methylsulfanylphenyl)butane-1,2-diol
CID 171893339

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol?
The IUPAC name of 1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol (CID 171893590) is 1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol.
What is the SMILES notation for 1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol?
The canonical SMILES for 1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol is Nc1cc(C(O)C(O)CCCl)ccc1O.
What is the InChIKey of 1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol?
The InChIKey is XFZXJFBIZNQWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO3/c11-4-3-9(14)10(15)6-1-2-8(13)7(12)5-6/h1-2,5,9-10,13-15H,3-4,12H2.
What are the key properties of 1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol?
1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol has a molecular weight of 231.68 g/mol, XLogP of 1.00, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol is sourced from PubChem (CID 171893590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).