(2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol

C10H15NO3 — CID 130242528

IUPAC(2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol
SMILESCOc1ccc(C[C@H](N)C(O)O)cc1
InChIInChI=1S/C10H15NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9-10,12-13H,6,11H2,1H3/t9-/m0/s1
InChIKeyFAOIZOFQQNWSNB-VIFPVBQESA-N
MW197.23 g/mol
LogP-0.12
Rot. Bonds4

About (2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol

(2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol (PubChem CID 130242528) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol
PubChem CID130242528
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name(2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol
SMILESCOc1ccc(C[C@H](N)C(O)O)cc1
InChIInChI=1S/C10H15NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9-10,12-13H,6,11H2,1H3/t9-/m0/s1
InChIKeyFAOIZOFQQNWSNB-VIFPVBQESA-N
XLogP-0.12
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 5-0.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 14412118
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol
CID 11788635
1-(4-methoxyphenyl)-3-propylhexan-2-amine
CID 82987770
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 131875869
1-amino-2-[(4-methoxyphenyl)methyl]butan-1-ol
CID 70266735
2-amino-1-(4-methoxyphenyl)-3-phenylpropan-1-ol
CID 62722209
1-amino-3-(4-methoxyphenyl)propan-2-ol;hydrochloride
CID 67019748
[(1R)-1-amino-2-(4-methoxyphenyl)ethyl]boronic acid
CID 129319392
(3R)-3-amino-4-(4-methoxyphenyl)butan-2-one;ethane
CID 143607280
methyl 2-hydroxy-3-(4-methoxyphenyl)propanoate
CID 523519
(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608457
(2S)-1-methoxy-3-(4-methoxyphenyl)propan-2-ol
CID 101107331

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol?
The IUPAC name of (2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol (CID 130242528) is (2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol.
What is the SMILES notation for (2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol?
The canonical SMILES for (2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol is COc1ccc(C[C@H](N)C(O)O)cc1.
What is the InChIKey of (2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol?
The InChIKey is FAOIZOFQQNWSNB-VIFPVBQESA-N. The full InChI is InChI=1S/C10H15NO3/c1-14-8-4-2-7(3-5-8)6-9(11)10(12)13/h2-5,9-10,12-13H,6,11H2,1H3/t9-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol?
(2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol has a molecular weight of 197.23 g/mol, XLogP of -0.12, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-methoxyphenyl)propane-1,1-diol is sourced from PubChem (CID 130242528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).