4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride

C9H14ClNO3 — CID 171200142

IUPAC4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride
SMILESCl.N[C@H](CCO)c1ccc(O)cc1O
InChIInChI=1S/C9H13NO3.ClH/c10-8(3-4-11)7-2-1-6(12)5-9(7)13;/h1-2,5,8,11-13H,3-4,10H2;1H/t8-;/m1./s1
InChIKeyMNTLLXVSQJIRDI-DDWIOCJRSA-N
MW219.67 g/mol
LogP0.90
Rot. Bonds3

About 4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride

4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride (PubChem CID 171200142) has the molecular formula C9H14ClNO3 and a molecular weight of 219.67 g/mol. Its IUPAC name is 4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride
PubChem CID171200142
Molecular FormulaC9H14ClNO3
Molecular Weight219.67 g/mol
Exact Mass219.07
IUPAC Name4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride
SMILESCl.N[C@H](CCO)c1ccc(O)cc1O
InChIInChI=1S/C9H13NO3.ClH/c10-8(3-4-11)7-2-1-6(12)5-9(7)13;/h1-2,5,8,11-13H,3-4,10H2;1H/t8-;/m1./s1
InChIKeyMNTLLXVSQJIRDI-DDWIOCJRSA-N
XLogP0.90
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 ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-1-amino-3-hydroxypropyl]-3-fluorophenol
CID 55270720
4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol
CID 171200136
4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol;hydrochloride
CID 171219663
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
4-(1-amino-2-fluoroethyl)benzene-1,3-diol
CID 130061010
2-(1-amino-3-hydroxypropyl)phenol;hydrochloride
CID 170874374
4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol
CID 171219662
4-[(1S)-1-amino-3-hydroxypropyl]-3-(trifluoromethyl)phenol
CID 131872319
4-[(1S)-1-aminopropyl]benzene-1,3-diol
CID 55255477
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol
CID 131075568
2-[(1R)-1-amino-3-hydroxypropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214501
3-(1-amino-3-hydroxypropyl)-4-ethylphenol
CID 55269624

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride (CID 171200142) is 4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride is Cl.N[C@H](CCO)c1ccc(O)cc1O.
What is the InChIKey of 4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride?
The InChIKey is MNTLLXVSQJIRDI-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H13NO3.ClH/c10-8(3-4-11)7-2-1-6(12)5-9(7)13;/h1-2,5,8,11-13H,3-4,10H2;1H/t8-;/m1./s1.
What are the key properties of 4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride?
4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride has a molecular weight of 219.67 g/mol, XLogP of 0.90, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 171200142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).