2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid

C15H23N3O2 — CID 104500754

IUPAC2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid
SMILESCCN1CCCC1CN(C)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C15H23N3O2/c1-3-18-8-4-5-12(18)10-17(2)11-6-7-13(15(19)20)14(16)9-11/h6-7,9,12H,3-5,8,10,16H2,1-2H3,(H,19,20)
InChIKeyHOBZINZDFGODNH-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.89
Rot. Bonds5

About 2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid

2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid (PubChem CID 104500754) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid
PubChem CID104500754
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid
SMILESCCN1CCCC1CN(C)c1ccc(C(=O)O)c(N)c1
InChIInChI=1S/C15H23N3O2/c1-3-18-8-4-5-12(18)10-17(2)11-6-7-13(15(19)20)14(16)9-11/h6-7,9,12H,3-5,8,10,16H2,1-2H3,(H,19,20)
InChIKeyHOBZINZDFGODNH-UHFFFAOYSA-N
XLogP1.89
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.89
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-amino-4-[cyclohexylmethyl(methyl)amino]benzoic acid
CID 113419748
2-chloro-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N'-hydroxybenzenecarboximidamide
CID 79309715
2-amino-5-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-fluorobenzamide
CID 79309783
(1S)-1-[4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]phenyl]ethanol
CID 79319186
3-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-N-methylbenzamide
CID 82992382
2-amino-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzamide
CID 79313258
[4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-2-pyridinyl]methanol
CID 79318503
N-[(1-ethylpyrrolidin-2-yl)methyl]-N,3-dimethyl-4-(methylaminomethyl)aniline
CID 79319429
5-chloro-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]pyridine-4-carboxylic acid
CID 114919785
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-1,2,3,4-tetrahydroquinolin-6-amine
CID 81215409
N-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-4-[1-(methylamino)ethyl]aniline
CID 79313774
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-oxazole-4-carboxylic acid
CID 113377335

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid?
The IUPAC name of 2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid (CID 104500754) is 2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid?
The canonical SMILES for 2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid is CCN1CCCC1CN(C)c1ccc(C(=O)O)c(N)c1.
What is the InChIKey of 2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid?
The InChIKey is HOBZINZDFGODNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-3-18-8-4-5-12(18)10-17(2)11-6-7-13(15(19)20)14(16)9-11/h6-7,9,12H,3-5,8,10,16H2,1-2H3,(H,19,20).
What are the key properties of 2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid?
2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid has a molecular weight of 277.37 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 104500754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).