4-(pyrrolidin-2-ylmethylamino)benzoic acid

C12H16N2O2 — CID 106636873

IUPAC4-(pyrrolidin-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCN2)cc1
InChIInChI=1S/C12H16N2O2/c15-12(16)9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h3-6,11,13-14H,1-2,7-8H2,(H,15,16)
InChIKeyPQNSBXRDQFBJLT-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.55
Rot. Bonds4

About 4-(pyrrolidin-2-ylmethylamino)benzoic acid

4-(pyrrolidin-2-ylmethylamino)benzoic acid (PubChem CID 106636873) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(pyrrolidin-2-ylmethylamino)benzoic acid.

Molecular Properties

Compound Name4-(pyrrolidin-2-ylmethylamino)benzoic acid
PubChem CID106636873
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name4-(pyrrolidin-2-ylmethylamino)benzoic acid
SMILESO=C(O)c1ccc(NCC2CCCN2)cc1
InChIInChI=1S/C12H16N2O2/c15-12(16)9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h3-6,11,13-14H,1-2,7-8H2,(H,15,16)
InChIKeyPQNSBXRDQFBJLT-UHFFFAOYSA-N
XLogP1.55
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate
CID 106636876
[4-(pyrrolidin-2-ylmethylamino)phenyl]urea
CID 106637716
methyl-[4-(pyrrolidin-2-ylmethylamino)phenyl]carbamic acid
CID 67666043
4-phenyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 24936245
4-(cyclohexylmethylamino)benzoic acid
CID 13273360
3,4-dichloro-N-(pyrrolidin-2-ylmethyl)aniline;oxalic acid
CID 17389918
oxalic acid;N-(pyrrolidin-2-ylmethyl)naphthalen-2-amine
CID 17389955
1-[4-(pyrrolidin-2-ylmethylamino)phenyl]imidazolidin-2-one
CID 106637474
4-benzamido-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119513146
4-ethylsulfanyl-N-(pyrrolidin-2-ylmethyl)aniline
CID 115208091
4-(2-fluoropropan-2-yl)-N-(piperidin-2-ylmethyl)aniline
CID 115054169
4-cyclopentyloxy-N-(piperidin-2-ylmethyl)aniline
CID 106633330

Frequently Asked Questions

What is the IUPAC name of 4-(pyrrolidin-2-ylmethylamino)benzoic acid?
The IUPAC name of 4-(pyrrolidin-2-ylmethylamino)benzoic acid (CID 106636873) is 4-(pyrrolidin-2-ylmethylamino)benzoic acid.
What is the SMILES notation for 4-(pyrrolidin-2-ylmethylamino)benzoic acid?
The canonical SMILES for 4-(pyrrolidin-2-ylmethylamino)benzoic acid is O=C(O)c1ccc(NCC2CCCN2)cc1.
What is the InChIKey of 4-(pyrrolidin-2-ylmethylamino)benzoic acid?
The InChIKey is PQNSBXRDQFBJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-12(16)9-3-5-10(6-4-9)14-8-11-2-1-7-13-11/h3-6,11,13-14H,1-2,7-8H2,(H,15,16).
What are the key properties of 4-(pyrrolidin-2-ylmethylamino)benzoic acid?
4-(pyrrolidin-2-ylmethylamino)benzoic acid has a molecular weight of 220.27 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrrolidin-2-ylmethylamino)benzoic acid is sourced from PubChem (CID 106636873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).