4-(1-amino-1-hydroxyethyl)benzoic acid

C9H11NO3 — CID 118177730

IUPAC4-(1-amino-1-hydroxyethyl)benzoic acid
SMILESCC(N)(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11NO3/c1-9(10,13)7-4-2-6(3-5-7)8(11)12/h2-5,13H,10H2,1H3,(H,11,12)
InChIKeyRWDUPLHQQPNOJY-UHFFFAOYSA-N
MW181.19 g/mol
LogP0.51
Rot. Bonds2

About 4-(1-amino-1-hydroxyethyl)benzoic acid

4-(1-amino-1-hydroxyethyl)benzoic acid (PubChem CID 118177730) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 4-(1-amino-1-hydroxyethyl)benzoic acid.

Molecular Properties

Compound Name4-(1-amino-1-hydroxyethyl)benzoic acid
PubChem CID118177730
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name4-(1-amino-1-hydroxyethyl)benzoic acid
SMILESCC(N)(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C9H11NO3/c1-9(10,13)7-4-2-6(3-5-7)8(11)12/h2-5,13H,10H2,1H3,(H,11,12)
InChIKeyRWDUPLHQQPNOJY-UHFFFAOYSA-N
XLogP0.51
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butylbenzoic acid;copper
CID 67780260
CID 67550053
CID 67550053
copper 4-tert-butylbenzoic acid
CID 54604773
CID 175176965
CID 175176965
terephthalic acid
CID 160582437
4-[4-[2-[4-(4-carboxyphenyl)phenyl]propan-2-yl]phenyl]benzoic acid
CID 158031845
acetic acid;terephthalic acid
CID 158530154
1-amino-1-(4-chlorophenyl)ethanol
CID 23370677
4-(2-methoxypropan-2-yl)benzoic acid
CID 18174432
4-[4-(4-carboxyphenyl)-3,4-dimethylhexan-3-yl]benzoic acid
CID 21419765
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583

Frequently Asked Questions

What is the IUPAC name of 4-(1-amino-1-hydroxyethyl)benzoic acid?
The IUPAC name of 4-(1-amino-1-hydroxyethyl)benzoic acid (CID 118177730) is 4-(1-amino-1-hydroxyethyl)benzoic acid.
What is the SMILES notation for 4-(1-amino-1-hydroxyethyl)benzoic acid?
The canonical SMILES for 4-(1-amino-1-hydroxyethyl)benzoic acid is CC(N)(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(1-amino-1-hydroxyethyl)benzoic acid?
The InChIKey is RWDUPLHQQPNOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-9(10,13)7-4-2-6(3-5-7)8(11)12/h2-5,13H,10H2,1H3,(H,11,12).
What are the key properties of 4-(1-amino-1-hydroxyethyl)benzoic acid?
4-(1-amino-1-hydroxyethyl)benzoic acid has a molecular weight of 181.19 g/mol, XLogP of 0.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-amino-1-hydroxyethyl)benzoic acid is sourced from PubChem (CID 118177730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).