4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid

C12H16N2O2 — CID 79731598

IUPAC4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC1CCNC1
InChIInChI=1S/C12H16N2O2/c1-8-2-3-9(12(15)16)6-11(8)14-10-4-5-13-7-10/h2-3,6,10,13-14H,4-5,7H2,1H3,(H,15,16)
InChIKeyBPUXTSRPPDMSNR-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.47
Rot. Bonds3

About 4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid

4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid (PubChem CID 79731598) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid.

Molecular Properties

Compound Name4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid
PubChem CID79731598
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid
SMILESCc1ccc(C(=O)O)cc1NC1CCNC1
InChIInChI=1S/C12H16N2O2/c1-8-2-3-9(12(15)16)6-11(8)14-10-4-5-13-7-10/h2-3,6,10,13-14H,4-5,7H2,1H3,(H,15,16)
InChIKeyBPUXTSRPPDMSNR-UHFFFAOYSA-N
XLogP1.47
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N,N,4-trimethyl-3-(piperidin-4-ylamino)benzamide
CID 54902739
3-iodo-4-methyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119454037
3-bromo-4-methyl-N-pyrrolidin-3-ylbenzamide
CID 81472649
3-(azepan-4-ylamino)-N,N,4-trimethylbenzamide
CID 103981185
4-methyl-3-pyrrolidin-3-ylbenzoic acid
CID 170156424
N-(2-methylphenyl)pyrrolidin-3-amine
CID 79725314
3-[(2,6-dimethylcyclohexyl)amino]-4-methylbenzoic acid
CID 43727451
3-chloro-4-methyl-N-[(3S)-piperidin-3-yl]benzamide
CID 113341605
N-cyclopropyl-4-(pyrrolidin-3-ylamino)benzamide
CID 79724165
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
3-[(4-bromobenzoyl)amino]-4-methyl-N-[(3S)-piperidin-3-yl]benzamide
CID 91646526
3-methyl-N-pyrrolidin-3-yl-4-(trifluoromethylsulfonylamino)benzamide;hydrochloride
CID 126789905

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid?
The IUPAC name of 4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid (CID 79731598) is 4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid.
What is the SMILES notation for 4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid?
The canonical SMILES for 4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid is Cc1ccc(C(=O)O)cc1NC1CCNC1.
What is the InChIKey of 4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid?
The InChIKey is BPUXTSRPPDMSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-2-3-9(12(15)16)6-11(8)14-10-4-5-13-7-10/h2-3,6,10,13-14H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid?
4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(pyrrolidin-3-ylamino)benzoic acid is sourced from PubChem (CID 79731598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).