2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid

C16H23N3O2 — CID 104824671

IUPAC2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESNc1cccc(CN2CCC(N3CCCC3)C2)c1C(=O)O
InChIInChI=1S/C16H23N3O2/c17-14-5-3-4-12(15(14)16(20)21)10-18-9-6-13(11-18)19-7-1-2-8-19/h3-5,13H,1-2,6-11,17H2,(H,20,21)
InChIKeyYMMRHUNDOXIPOF-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.64
Rot. Bonds4

About 2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid

2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid (PubChem CID 104824671) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
PubChem CID104824671
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
SMILESNc1cccc(CN2CCC(N3CCCC3)C2)c1C(=O)O
InChIInChI=1S/C16H23N3O2/c17-14-5-3-4-12(15(14)16(20)21)10-18-9-6-13(11-18)19-7-1-2-8-19/h3-5,13H,1-2,6-11,17H2,(H,20,21)
InChIKeyYMMRHUNDOXIPOF-UHFFFAOYSA-N
XLogP1.64
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-6-aminobenzoic acid
CID 104824795
2-amino-6-[(3-carbamoylpiperidin-1-yl)methyl]benzoic acid
CID 104824237
2-amino-6-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 104824862
2-amino-6-[(3-ethoxypiperidin-1-yl)methyl]benzoic acid
CID 104824515
2-amino-6-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
CID 104824487
2-amino-6-[(3,4-dimethoxypyrrolidin-1-yl)methyl]benzoic acid
CID 103531128
2-amino-6-[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methyl]benzoic acid
CID 104824853
3-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]pyridin-2-amine
CID 55157982
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-ylmethyl)-2-methylaniline
CID 79941262
2-amino-6-[(4-hydroxy-4-methylpiperidin-1-yl)methyl]benzoic acid
CID 104824812
2-[[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]methyl]benzoic acid
CID 56703546
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid (CID 104824671) is 2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid is Nc1cccc(CN2CCC(N3CCCC3)C2)c1C(=O)O.
What is the InChIKey of 2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
The InChIKey is YMMRHUNDOXIPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-14-5-3-4-12(15(14)16(20)21)10-18-9-6-13(11-18)19-7-1-2-8-19/h3-5,13H,1-2,6-11,17H2,(H,20,21).
What are the key properties of 2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid?
2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid has a molecular weight of 289.38 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 104824671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).