4-[(1S)-1-aminopropyl]benzene-1,3-diol

C9H13NO2 — CID 55255477

IUPAC4-[(1S)-1-aminopropyl]benzene-1,3-diol
SMILESCC[C@H](N)c1ccc(O)cc1O
InChIInChI=1S/C9H13NO2/c1-2-8(10)7-4-3-6(11)5-9(7)12/h3-5,8,11-12H,2,10H2,1H3/t8-/m0/s1
InChIKeyTTYGMYYRVPGRKW-QMMMGPOBSA-N
MW167.21 g/mol
LogP1.51
Rot. Bonds2

About 4-[(1S)-1-aminopropyl]benzene-1,3-diol

4-[(1S)-1-aminopropyl]benzene-1,3-diol (PubChem CID 55255477) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-[(1S)-1-aminopropyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1S)-1-aminopropyl]benzene-1,3-diol
PubChem CID55255477
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-[(1S)-1-aminopropyl]benzene-1,3-diol
SMILESCC[C@H](N)c1ccc(O)cc1O
InChIInChI=1S/C9H13NO2/c1-2-8(10)7-4-3-6(11)5-9(7)12/h3-5,8,11-12H,2,10H2,1H3/t8-/m0/s1
InChIKeyTTYGMYYRVPGRKW-QMMMGPOBSA-N
XLogP1.51
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
5-amino-2-[(1R)-1-aminopropyl]phenol
CID 130738459
4-(1-amino-2-fluoroethyl)benzene-1,3-diol
CID 130061010
4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
CID 131014556
4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol
CID 171200136
4-amino-3-(1-aminopropyl)phenol
CID 55282942
4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride
CID 171200142
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol
CID 165348962
methyl (3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoate
CID 171239593
2-[(1R)-1-aminopropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214454
methyl (3R)-3-amino-3-(2,4-dihydroxyphenyl)propanoate;hydrochloride
CID 171246307

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-aminopropyl]benzene-1,3-diol?
The IUPAC name of 4-[(1S)-1-aminopropyl]benzene-1,3-diol (CID 55255477) is 4-[(1S)-1-aminopropyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1S)-1-aminopropyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1S)-1-aminopropyl]benzene-1,3-diol is CC[C@H](N)c1ccc(O)cc1O.
What is the InChIKey of 4-[(1S)-1-aminopropyl]benzene-1,3-diol?
The InChIKey is TTYGMYYRVPGRKW-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-8(10)7-4-3-6(11)5-9(7)12/h3-5,8,11-12H,2,10H2,1H3/t8-/m0/s1.
What are the key properties of 4-[(1S)-1-aminopropyl]benzene-1,3-diol?
4-[(1S)-1-aminopropyl]benzene-1,3-diol has a molecular weight of 167.21 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-aminopropyl]benzene-1,3-diol is sourced from PubChem (CID 55255477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).