3-(4-aminophenyl)propane-1,2-diol

C9H13NO2 — CID 130130867

IUPAC3-(4-aminophenyl)propane-1,2-diol
SMILESNc1ccc(CC(O)CO)cc1
InChIInChI=1S/C9H13NO2/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,9,11-12H,5-6,10H2
InChIKeyVDJVQLQDQCMILX-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.16
Rot. Bonds3

About 3-(4-aminophenyl)propane-1,2-diol

3-(4-aminophenyl)propane-1,2-diol (PubChem CID 130130867) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 3-(4-aminophenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-(4-aminophenyl)propane-1,2-diol
PubChem CID130130867
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name3-(4-aminophenyl)propane-1,2-diol
SMILESNc1ccc(CC(O)CO)cc1
InChIInChI=1S/C9H13NO2/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,9,11-12H,5-6,10H2
InChIKeyVDJVQLQDQCMILX-UHFFFAOYSA-N
XLogP0.16
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminophenyl)methyl]propane-1,3-diol
CID 19593975
1-(4-aminophenyl)-2-(4-propan-2-ylphenyl)ethanol
CID 106695441
3-(3-amino-4-nitrophenyl)propane-1,2-diol
CID 54221190
(2R)-3-(4-aminophenyl)-2-azaniumylpropanoate
CID 7135682
4-aminobenzenesulfonic acid;propane-1,2,3-triol
CID 174922151
3-(4-phenylmethoxyphenyl)propane-1,2-diol
CID 19868595
3-(4-aminophenyl)-2-ethoxypropane-1,1-diol
CID 143824751
4-(2,2-dimethoxyethyl)aniline
CID 18173527
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid
CID 67008033
1,3-bis(4-chlorophenyl)propan-2-ol
CID 19824078
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
2-amino-1-(1,3-dihydroisoindol-2-yl)-3-[4-(2,3-dihydroxypropyl)phenyl]propan-1-one
CID 69192437

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)propane-1,2-diol?
The IUPAC name of 3-(4-aminophenyl)propane-1,2-diol (CID 130130867) is 3-(4-aminophenyl)propane-1,2-diol.
What is the SMILES notation for 3-(4-aminophenyl)propane-1,2-diol?
The canonical SMILES for 3-(4-aminophenyl)propane-1,2-diol is Nc1ccc(CC(O)CO)cc1.
What is the InChIKey of 3-(4-aminophenyl)propane-1,2-diol?
The InChIKey is VDJVQLQDQCMILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c10-8-3-1-7(2-4-8)5-9(12)6-11/h1-4,9,11-12H,5-6,10H2.
What are the key properties of 3-(4-aminophenyl)propane-1,2-diol?
3-(4-aminophenyl)propane-1,2-diol has a molecular weight of 167.21 g/mol, XLogP of 0.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)propane-1,2-diol is sourced from PubChem (CID 130130867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).