3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid

C12H15NO3 — CID 102823238

IUPAC3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCC2(CO)CC2)c1
InChIInChI=1S/C12H15NO3/c14-8-12(4-5-12)7-13-10-3-1-2-9(6-10)11(15)16/h1-3,6,13-14H,4-5,7-8H2,(H,15,16)
InChIKeyLGIZODWCQJBNSS-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.57
Rot. Bonds5

About 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid

3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid (PubChem CID 102823238) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid.

Molecular Properties

Compound Name3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
PubChem CID102823238
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
SMILESO=C(O)c1cccc(NCC2(CO)CC2)c1
InChIInChI=1S/C12H15NO3/c14-8-12(4-5-12)7-13-10-3-1-2-9(6-10)11(15)16/h1-3,6,13-14H,4-5,7-8H2,(H,15,16)
InChIKeyLGIZODWCQJBNSS-UHFFFAOYSA-N
XLogP1.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823234
[1-[(3-aminoanilino)methyl]cyclopropyl]methanol
CID 115454159
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid
CID 115455537
3-(2-pyrrolidin-1-ylpropylamino)benzoic acid
CID 102823229
3-(3-methylbut-2-enylamino)benzoic acid
CID 25107134
3-(5-hydroxypentylamino)benzoic acid
CID 107319684
3-[(1,3-dihydroxy-2-methylpropan-2-yl)amino]benzoic acid
CID 102823266
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]quinazoline-7-carboxylic acid
CID 115455108
3-(2-phenylethylamino)benzoic acid
CID 43139401
3-(methylsulfonylmethylamino)benzoic acid
CID 68815004
3-[[2-(hydroxymethyl)cyclopentyl]methylamino]benzoic acid
CID 102823120
3-fluoro-4-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 103968375

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid?
The IUPAC name of 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid (CID 102823238) is 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid.
What is the SMILES notation for 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid?
The canonical SMILES for 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid is O=C(O)c1cccc(NCC2(CO)CC2)c1.
What is the InChIKey of 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid?
The InChIKey is LGIZODWCQJBNSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-8-12(4-5-12)7-13-10-3-1-2-9(6-10)11(15)16/h1-3,6,13-14H,4-5,7-8H2,(H,15,16).
What are the key properties of 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid?
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid is sourced from PubChem (CID 102823238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).