4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride

C9H14ClNO3 — CID 170891857

IUPAC4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride
SMILESCl.NC(CO)Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3.ClH/c10-7(5-11)3-6-1-2-8(12)9(13)4-6;/h1-2,4,7,11-13H,3,5,10H2;1H
InChIKeyJNLPQCPPOUYDFJ-UHFFFAOYSA-N
MW219.67 g/mol
LogP0.38
Rot. Bonds3

About 4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride

4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride (PubChem CID 170891857) has the molecular formula C9H14ClNO3 and a molecular weight of 219.67 g/mol. Its IUPAC name is 4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride.

Molecular Properties

Compound Name4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride
PubChem CID170891857
Molecular FormulaC9H14ClNO3
Molecular Weight219.67 g/mol
Exact Mass219.07
IUPAC Name4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride
SMILESCl.NC(CO)Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO3.ClH/c10-7(5-11)3-6-1-2-8(12)9(13)4-6;/h1-2,4,7,11-13H,3,5,10H2;1H
InChIKeyJNLPQCPPOUYDFJ-UHFFFAOYSA-N
XLogP0.38
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.67
LogP ≤ 50.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-(2-amino-3-hydroxypropyl)benzene-1,2,3-triol;hydrochloride
CID 170891858
4-[(2R,3R)-3-[(3,4-dihydroxyphenyl)methyl]-4-hydroxy-2-(hydroxymethyl)butyl]benzene-1,2-diol
CID 10806627
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
2-amino-3-(3,4-dibromophenyl)propan-1-ol;hydrochloride
CID 170893490
4-(2-aminopropyl)benzene-1,2-diol;ethane
CID 169229376
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;hydrochloride
CID 66974739
4-[(2R)-2-amino-3-hydroxypropyl]phenol;ethane
CID 143560226
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide
CID 159192961
4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778
methyl 3-amino-4-(3,4-dihydroxyphenyl)butanoate
CID 70879837
2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;propane-1,2,3-triol
CID 174893743

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride?
The IUPAC name of 4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride (CID 170891857) is 4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride.
What is the SMILES notation for 4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride?
The canonical SMILES for 4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride is Cl.NC(CO)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride?
The InChIKey is JNLPQCPPOUYDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3.ClH/c10-7(5-11)3-6-1-2-8(12)9(13)4-6;/h1-2,4,7,11-13H,3,5,10H2;1H.
What are the key properties of 4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride?
4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride has a molecular weight of 219.67 g/mol, XLogP of 0.38, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride is sourced from PubChem (CID 170891857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).