5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride

C9H14ClNO4 — CID 170891858

IUPAC5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride
SMILESCl.NC(CO)Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H13NO4.ClH/c10-6(4-11)1-5-2-7(12)9(14)8(13)3-5;/h2-3,6,11-14H,1,4,10H2;1H
InChIKeyBAYORWXGYWXFBS-UHFFFAOYSA-N
MW235.67 g/mol
LogP0.09
Rot. Bonds3

About 5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride

5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride (PubChem CID 170891858) has the molecular formula C9H14ClNO4 and a molecular weight of 235.67 g/mol. Its IUPAC name is 5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride.

Molecular Properties

Compound Name5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride
PubChem CID170891858
Molecular FormulaC9H14ClNO4
Molecular Weight235.67 g/mol
Exact Mass235.06
IUPAC Name5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride
SMILESCl.NC(CO)Cc1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H13NO4.ClH/c10-6(4-11)1-5-2-7(12)9(14)8(13)3-5;/h2-3,6,11-14H,1,4,10H2;1H
InChIKeyBAYORWXGYWXFBS-UHFFFAOYSA-N
XLogP0.09
TPSA106.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.67
LogP ≤ 50.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride
CID 170891857
(2R)-2-amino-3-(3,5-difluorophenyl)propan-1-ol
CID 162341885
4-[4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy]phenol;hydrochloride
CID 91885407
5-(2-hydroxypropyl)benzene-1,2,3-triol
CID 141358903
4-[(2R)-2-amino-3-hydroxypropyl]phenol;ethane
CID 143560226
2-amino-3-(3,5-dimethoxyphenyl)propan-1-ol
CID 21398979
2-amino-3-[3,5-bis(trifluoromethyl)phenyl]propan-1-ol
CID 87789027
4-(2-amino-3-hydroxypropyl)-2-iodo-6-methoxyphenol
CID 170891887
2-amino-3-(3-fluoro-5-methylphenyl)propan-1-ol
CID 131115629
2-amino-3-(3,4-dibromophenyl)propan-1-ol;hydrochloride
CID 170893490
(2S)-2-amino-3-(3-bromophenyl)propan-1-ol;hydrochloride
CID 178200029
methyl 2-amino-3-(3,4,5-trihydroxyphenyl)propanoate
CID 91499615

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride?
The IUPAC name of 5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride (CID 170891858) is 5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride.
What is the SMILES notation for 5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride?
The canonical SMILES for 5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride is Cl.NC(CO)Cc1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride?
The InChIKey is BAYORWXGYWXFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4.ClH/c10-6(4-11)1-5-2-7(12)9(14)8(13)3-5;/h2-3,6,11-14H,1,4,10H2;1H.
What are the key properties of 5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride?
5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride has a molecular weight of 235.67 g/mol, XLogP of 0.09, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride is sourced from PubChem (CID 170891858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).