4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid

C13H17NO3 — CID 115455537

IUPAC4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid
SMILESCc1cc(NCC2(CO)CC2)ccc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-9-6-10(2-3-11(9)12(16)17)14-7-13(8-15)4-5-13/h2-3,6,14-15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyDSGCTECYKZVFBJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.88
Rot. Bonds5

About 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid

4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid (PubChem CID 115455537) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid
PubChem CID115455537
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid
SMILESCc1cc(NCC2(CO)CC2)ccc1C(=O)O
InChIInChI=1S/C13H17NO3/c1-9-6-10(2-3-11(9)12(16)17)14-7-13(8-15)4-5-13/h2-3,6,14-15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyDSGCTECYKZVFBJ-UHFFFAOYSA-N
XLogP1.88
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 115455535
2-methyl-4-[(1-methylcyclopentyl)methylamino]benzoic acid
CID 81281566
4-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-methylbenzoic acid
CID 106101989
3-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 102823238
4-[(3-hydroxy-2,2-dimethylpropyl)amino]-2-methylbenzoic acid
CID 115363246
2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
CID 81282265
2-[[1-(hydroxymethyl)cyclopropyl]methylamino]-6-methylpyridine-3-carboxylic acid
CID 115455529
N-[5-[[1-(hydroxymethyl)cyclohexyl]methylamino]-2-methylphenyl]acetamide
CID 81400351
4-(2,2-difluoroethylamino)-2-methylbenzoic acid
CID 115408718
4-bromo-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoic acid
CID 114907469
4-(1,3-dihydroxypropan-2-ylamino)-2-methylbenzoic acid
CID 81281888
2-methyl-4-[(3-methyl-2-propan-2-ylbutyl)amino]benzoic acid
CID 102906578

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid?
The IUPAC name of 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid (CID 115455537) is 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid?
The canonical SMILES for 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid is Cc1cc(NCC2(CO)CC2)ccc1C(=O)O.
What is the InChIKey of 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid?
The InChIKey is DSGCTECYKZVFBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-6-10(2-3-11(9)12(16)17)14-7-13(8-15)4-5-13/h2-3,6,14-15H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid?
4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid has a molecular weight of 235.28 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-methylbenzoic acid is sourced from PubChem (CID 115455537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).