4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol

C14H15NO2 — CID 165348962

IUPAC4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol
SMILESN[C@@H](Cc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C14H15NO2/c15-13(8-10-4-2-1-3-5-10)12-7-6-11(16)9-14(12)17/h1-7,9,13,16-17H,8,15H2/t13-/m0/s1
InChIKeyXKVQKFJIPJYYLD-ZDUSSCGKSA-N
MW229.28 g/mol
LogP2.34
Rot. Bonds3

About 4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol

4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol (PubChem CID 165348962) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol
PubChem CID165348962
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol
SMILESN[C@@H](Cc1ccccc1)c1ccc(O)cc1O
InChIInChI=1S/C14H15NO2/c15-13(8-10-4-2-1-3-5-10)12-7-6-11(16)9-14(12)17/h1-7,9,13,16-17H,8,15H2/t13-/m0/s1
InChIKeyXKVQKFJIPJYYLD-ZDUSSCGKSA-N
XLogP2.34
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.34
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-(1-amino-2-fluoroethyl)benzene-1,3-diol
CID 130061010
(3S)-3-amino-3-(2,4-dihydroxyphenyl)propanoic acid
CID 9152250
4-[(1S)-1-aminopropyl]benzene-1,3-diol;hydrochloride
CID 171219642
4-[(1S)-1-amino-3-methylbutyl]benzene-1,3-diol
CID 131014556
4-[(1R)-1-amino-3-hydroxypropyl]benzene-1,3-diol;hydrochloride
CID 171200142
2-[(1R,2S)-1-amino-2-hydroxy-3-phenylpropyl]benzene-1,4-diol;hydrochloride
CID 171261394
4-[1-[(1-hydroxy-3-phenylpropan-2-yl)amino]ethyl]benzene-1,3-diol
CID 63260759
4-[(1R)-1-amino-4-methylpentyl]benzene-1,3-diol
CID 171200136
2-[(1R)-1-amino-2-hydroxyethyl]-5-phenylmethoxyphenol;hydrochloride
CID 171234127
2-[(1R)-1-aminopropyl]-5-phenylmethoxyphenol;hydrochloride
CID 171214454
4-[(1S)-1-aminopent-4-enyl]benzene-1,3-diol
CID 171219662
2-[(1S)-1-hydroxy-2-phenylethyl]phenol
CID 86312713

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol?
The IUPAC name of 4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol (CID 165348962) is 4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol?
The canonical SMILES for 4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol is N[C@@H](Cc1ccccc1)c1ccc(O)cc1O.
What is the InChIKey of 4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol?
The InChIKey is XKVQKFJIPJYYLD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H15NO2/c15-13(8-10-4-2-1-3-5-10)12-7-6-11(16)9-14(12)17/h1-7,9,13,16-17H,8,15H2/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol?
4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol has a molecular weight of 229.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2-phenylethyl]benzene-1,3-diol is sourced from PubChem (CID 165348962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).