3-(3-aminophenyl)-3-hydroxypropanal

C9H11NO2 — CID 102502170

IUPAC3-(3-aminophenyl)-3-hydroxypropanal
SMILESNc1cccc(C(O)CC=O)c1
InChIInChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,5-6,9,12H,4,10H2
InChIKeyBVCXDFOCUIKDKI-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.89
Rot. Bonds3

About 3-(3-aminophenyl)-3-hydroxypropanal

3-(3-aminophenyl)-3-hydroxypropanal (PubChem CID 102502170) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-(3-aminophenyl)-3-hydroxypropanal.

Molecular Properties

Compound Name3-(3-aminophenyl)-3-hydroxypropanal
PubChem CID102502170
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3-(3-aminophenyl)-3-hydroxypropanal
SMILESNc1cccc(C(O)CC=O)c1
InChIInChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,5-6,9,12H,4,10H2
InChIKeyBVCXDFOCUIKDKI-UHFFFAOYSA-N
XLogP0.89
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-Aminophenyl)ethanol
CID 222461
3-Aminobenzyl alcohol
CID 80293
(3-Aminophenyl)(phenyl)methanol
CID 292403
(1R)-1-(3-aminophenyl)ethan-1-ol
CID 643191
(alphaS)-3-Amino-alpha-methylbenzenemethanol
CID 6951327
2-(3-Aminophenyl)-2-hydroxyacetic acid
CID 13697819
Methyl 2-(3-aminophenyl)-2-hydroxyacetate
CID 14997020
1-(3-Aminophenyl)ethane-1,2-diol
CID 14997033
1-(3-Aminophenyl)-2,2,2-trifluoroethan-1-ol
CID 23233550
1-(5-Amino-2-fluorophenyl)ethan-1-ol
CID 45090614
3-Buten-2-one, 3-[hydroxy(3-nitrophenyl)methyl]-
CID 12118986
2-Amino-1-(3-aminophenyl)ethanol
CID 3027605

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-3-hydroxypropanal?
The IUPAC name of 3-(3-aminophenyl)-3-hydroxypropanal (CID 102502170) is 3-(3-aminophenyl)-3-hydroxypropanal.
What is the SMILES notation for 3-(3-aminophenyl)-3-hydroxypropanal?
The canonical SMILES for 3-(3-aminophenyl)-3-hydroxypropanal is Nc1cccc(C(O)CC=O)c1.
What is the InChIKey of 3-(3-aminophenyl)-3-hydroxypropanal?
The InChIKey is BVCXDFOCUIKDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,5-6,9,12H,4,10H2.
What are the key properties of 3-(3-aminophenyl)-3-hydroxypropanal?
3-(3-aminophenyl)-3-hydroxypropanal has a molecular weight of 165.19 g/mol, XLogP of 0.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-3-hydroxypropanal is sourced from PubChem (CID 102502170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).