3-(3-amino-2-hydroxypropyl)benzoic acid

C10H13NO3 — CID 83442546

IUPAC3-(3-amino-2-hydroxypropyl)benzoic acid
SMILESNCC(O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C10H13NO3/c11-6-9(12)5-7-2-1-3-8(4-7)10(13)14/h1-4,9,12H,5-6,11H2,(H,13,14)
InChIKeyKBZNCVQSWKGQSN-UHFFFAOYSA-N
MW195.22 g/mol
LogP0.25
Rot. Bonds4

About 3-(3-amino-2-hydroxypropyl)benzoic acid

3-(3-amino-2-hydroxypropyl)benzoic acid (PubChem CID 83442546) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is 3-(3-amino-2-hydroxypropyl)benzoic acid.

Molecular Properties

Compound Name3-(3-amino-2-hydroxypropyl)benzoic acid
PubChem CID83442546
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name3-(3-amino-2-hydroxypropyl)benzoic acid
SMILESNCC(O)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C10H13NO3/c11-6-9(12)5-7-2-1-3-8(4-7)10(13)14/h1-4,9,12H,5-6,11H2,(H,13,14)
InChIKeyKBZNCVQSWKGQSN-UHFFFAOYSA-N
XLogP0.25
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[3-(2,2-dihydroxyethyl)phenyl]ethyl]benzoic acid
CID 18682979
3-(2-fluoropropyl)benzoic acid
CID 84658380
3-(2-bromopropyl)benzoic acid
CID 174573518
3-(2-amino-2-nitroethyl)benzoic acid
CID 70169943
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
3-(3-hydroxypentyl)benzoic acid
CID 174536442
3-(2,5,5-trifluoropent-3-enyl)benzoic acid
CID 175473625
3-[3-(2-amino-2-carboxyethyl)phenyl]benzoic acid
CID 45101472
3-ethylbenzoic acid;propane
CID 177324794
3-[(3-hydroxypentylamino)methyl]benzoic acid
CID 103267667
3-[[[4-(aminomethyl)phenyl]methylamino]methyl]benzoic acid
CID 168845585
3-(2,2,2-trifluoroethyl)benzoic acid
CID 14087914

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-2-hydroxypropyl)benzoic acid?
The IUPAC name of 3-(3-amino-2-hydroxypropyl)benzoic acid (CID 83442546) is 3-(3-amino-2-hydroxypropyl)benzoic acid.
What is the SMILES notation for 3-(3-amino-2-hydroxypropyl)benzoic acid?
The canonical SMILES for 3-(3-amino-2-hydroxypropyl)benzoic acid is NCC(O)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-(3-amino-2-hydroxypropyl)benzoic acid?
The InChIKey is KBZNCVQSWKGQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3/c11-6-9(12)5-7-2-1-3-8(4-7)10(13)14/h1-4,9,12H,5-6,11H2,(H,13,14).
What are the key properties of 3-(3-amino-2-hydroxypropyl)benzoic acid?
3-(3-amino-2-hydroxypropyl)benzoic acid has a molecular weight of 195.22 g/mol, XLogP of 0.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-2-hydroxypropyl)benzoic acid is sourced from PubChem (CID 83442546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).