2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid

C14H21N3O2 — CID 60989732

IUPAC2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
SMILESCCN1CCC(CNc2ccc(N)c(C(=O)O)c2)C1
InChIInChI=1S/C14H21N3O2/c1-2-17-6-5-10(9-17)8-16-11-3-4-13(15)12(7-11)14(18)19/h3-4,7,10,16H,2,5-6,8-9,15H2,1H3,(H,18,19)
InChIKeyTZFQPLHCPPCFLC-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.72
Rot. Bonds5

About 2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid

2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid (PubChem CID 60989732) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
PubChem CID60989732
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid
SMILESCCN1CCC(CNc2ccc(N)c(C(=O)O)c2)C1
InChIInChI=1S/C14H21N3O2/c1-2-17-6-5-10(9-17)8-16-11-3-4-13(15)12(7-11)14(18)19/h3-4,7,10,16H,2,5-6,8-9,15H2,1H3,(H,18,19)
InChIKeyTZFQPLHCPPCFLC-UHFFFAOYSA-N
XLogP1.72
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzamide
CID 61306295
1-N-[(1-ethylpyrrolidin-3-yl)methyl]-4-methylbenzene-1,3-diamine
CID 62911118
2-amino-4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 79466433
4-[(1-ethylpyrrolidin-3-yl)methylamino]benzenesulfonamide
CID 54927732
4-[(1-ethylpyrrolidin-3-yl)methylamino]-N,N-dimethylpyridine-2-carboxamide
CID 60855023
4-[(1-ethylpyrrolidin-3-yl)methylamino]-2-methylbenzonitrile
CID 81273896
4-[(1-ethylpyrrolidin-3-yl)methylamino]-N-methylbenzenesulfonamide
CID 60856715
2-bromo-1-N-[(1-ethylpyrrolidin-3-yl)methyl]-5-methylbenzene-1,4-diamine
CID 114048177
[3-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]thiophen-2-yl]-cyclopropylmethanone
CID 103430251
methyl 5-amino-3-chloro-2-[(1-ethylpyrrolidin-3-yl)methylamino]benzoate
CID 107194299
3-amino-5-bromo-N-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylbenzamide
CID 107872280
1-[2-nitro-5-[[(3S)-1-propylpyrrolidin-3-yl]methylamino]phenyl]ethanone
CID 100759288

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid?
The IUPAC name of 2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid (CID 60989732) is 2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid?
The canonical SMILES for 2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid is CCN1CCC(CNc2ccc(N)c(C(=O)O)c2)C1.
What is the InChIKey of 2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid?
The InChIKey is TZFQPLHCPPCFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-17-6-5-10(9-17)8-16-11-3-4-13(15)12(7-11)14(18)19/h3-4,7,10,16H,2,5-6,8-9,15H2,1H3,(H,18,19).
What are the key properties of 2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid?
2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(1-ethylpyrrolidin-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 60989732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).