2-methyl-4-(oxolan-3-ylamino)benzoic acid

C12H15NO3 — CID 81281891

IUPAC2-methyl-4-(oxolan-3-ylamino)benzoic acid
SMILESCc1cc(NC2CCOC2)ccc1C(=O)O
InChIInChI=1S/C12H15NO3/c1-8-6-9(2-3-11(8)12(14)15)13-10-4-5-16-7-10/h2-3,6,10,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyVCAPVXPVPFTQRO-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.89
Rot. Bonds3

About 2-methyl-4-(oxolan-3-ylamino)benzoic acid

2-methyl-4-(oxolan-3-ylamino)benzoic acid (PubChem CID 81281891) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 2-methyl-4-(oxolan-3-ylamino)benzoic acid.

Molecular Properties

Compound Name2-methyl-4-(oxolan-3-ylamino)benzoic acid
PubChem CID81281891
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name2-methyl-4-(oxolan-3-ylamino)benzoic acid
SMILESCc1cc(NC2CCOC2)ccc1C(=O)O
InChIInChI=1S/C12H15NO3/c1-8-6-9(2-3-11(8)12(14)15)13-10-4-5-16-7-10/h2-3,6,10,13H,4-5,7H2,1H3,(H,14,15)
InChIKeyVCAPVXPVPFTQRO-UHFFFAOYSA-N
XLogP1.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-(oxolan-3-ylamino)benzoic acid
CID 80715849
2-methyl-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 114541219
4-[(1,1-dioxothian-4-yl)amino]-2-methylbenzoic acid
CID 81282018
4-[(3,4-dimethylcyclohexyl)amino]-2-methylbenzoic acid
CID 81282708
1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone
CID 104613018
4-chloro-2-(oxolan-3-ylamino)benzoic acid
CID 80716241
2-amino-5-(oxolan-3-ylamino)benzamide
CID 80713796
4-bromo-2-(oxolan-3-ylamino)benzoic acid
CID 114907458
2-chloro-N,N-dimethyl-5-(oxolan-3-ylamino)benzamide
CID 63335405
4-[(1,1-dioxothian-3-yl)amino]-2-methylbenzoic acid
CID 81282203
N-[2-chloro-4-(oxolan-3-ylamino)phenyl]acetamide
CID 63331642
4-[(3-ethylsulfanylcyclopentyl)amino]-2-methylbenzoic acid
CID 114123569

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(oxolan-3-ylamino)benzoic acid?
The IUPAC name of 2-methyl-4-(oxolan-3-ylamino)benzoic acid (CID 81281891) is 2-methyl-4-(oxolan-3-ylamino)benzoic acid.
What is the SMILES notation for 2-methyl-4-(oxolan-3-ylamino)benzoic acid?
The canonical SMILES for 2-methyl-4-(oxolan-3-ylamino)benzoic acid is Cc1cc(NC2CCOC2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-(oxolan-3-ylamino)benzoic acid?
The InChIKey is VCAPVXPVPFTQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-6-9(2-3-11(8)12(14)15)13-10-4-5-16-7-10/h2-3,6,10,13H,4-5,7H2,1H3,(H,14,15).
What are the key properties of 2-methyl-4-(oxolan-3-ylamino)benzoic acid?
2-methyl-4-(oxolan-3-ylamino)benzoic acid has a molecular weight of 221.26 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(oxolan-3-ylamino)benzoic acid is sourced from PubChem (CID 81281891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).