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

C9H14ClNO4 — CID 170874409

IUPAC5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride
SMILESCl.NC(CCO)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H13NO4.ClH/c10-6(1-2-11)5-3-7(12)9(14)8(13)4-5;/h3-4,6,11-14H,1-2,10H2;1H
InChIKeyUCYVDGBPKLOCOB-UHFFFAOYSA-N
MW235.67 g/mol
LogP0.61
Rot. Bonds3

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

5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride (PubChem CID 170874409) has the molecular formula C9H14ClNO4 and a molecular weight of 235.67 g/mol. Its IUPAC name is 5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride.

Molecular Properties

Compound Name5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride
PubChem CID170874409
Molecular FormulaC9H14ClNO4
Molecular Weight235.67 g/mol
Exact Mass235.06
IUPAC Name5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride
SMILESCl.NC(CCO)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C9H13NO4.ClH/c10-6(1-2-11)5-3-7(12)9(14)8(13)4-5;/h3-4,6,11-14H,1-2,10H2;1H
InChIKeyUCYVDGBPKLOCOB-UHFFFAOYSA-N
XLogP0.61
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 ≤ 50.61
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

5-[(1R)-1-amino-3-hydroxypropyl]-3-nitrobenzene-1,2-diol
CID 171200390
5-(1-amino-3-hydroxypropyl)-2-iodophenol;hydrochloride
CID 170874902
5-[(1S)-1-amino-3-hydroxypropyl]-2-fluorophenol
CID 55270722
(3R)-3-amino-3-(3,5-dichlorophenyl)propan-1-ol;hydrochloride
CID 171202547
(3R)-3-amino-3-(3,5-difluorophenyl)propan-1-ol;hydrochloride
CID 171204525
5-(1-amino-3-hydroxypropyl)-2-iodophenol
CID 131028751
4-[(1R)-1-amino-3-hydroxypropyl]-2-chlorophenol
CID 130691653
(3S)-3-amino-3-(3,4-difluorophenyl)propan-1-ol;hydrochloride
CID 171229659
4-(1-amino-3-hydroxypropyl)-2-methylphenol
CID 55282245
2-[(1R)-1-amino-3-hydroxypropyl]-3,5-difluorophenol;hydrochloride
CID 171256534
3-amino-3-(4-chlorophenyl)propan-1-ol
CID 17039435
4-[(1S)-1-amino-3-hydroxypropyl]-2-bromo-6-methoxyphenol
CID 171226166

Frequently Asked Questions

What is the IUPAC name of 5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride?
The IUPAC name of 5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride (CID 170874409) is 5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride.
What is the SMILES notation for 5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride?
The canonical SMILES for 5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride is Cl.NC(CCO)c1cc(O)c(O)c(O)c1.
What is the InChIKey of 5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride?
The InChIKey is UCYVDGBPKLOCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4.ClH/c10-6(1-2-11)5-3-7(12)9(14)8(13)4-5;/h3-4,6,11-14H,1-2,10H2;1H.
What are the key properties of 5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride?
5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride has a molecular weight of 235.67 g/mol, XLogP of 0.61, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride is sourced from PubChem (CID 170874409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).