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

C14H21N3O2 — CID 79312601

IUPAC4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid
SMILESCN(CC1CCCN1C)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C14H21N3O2/c1-16-7-3-4-11(16)9-17(2)13-8-10(15)5-6-12(13)14(18)19/h5-6,8,11H,3-4,7,9,15H2,1-2H3,(H,18,19)
InChIKeyKDZSBNAHIUAHKB-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.50
Rot. Bonds4

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

4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid (PubChem CID 79312601) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid
PubChem CID79312601
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid
SMILESCN(CC1CCCN1C)c1cc(N)ccc1C(=O)O
InChIInChI=1S/C14H21N3O2/c1-16-7-3-4-11(16)9-17(2)13-8-10(15)5-6-12(13)14(18)19/h5-6,8,11H,3-4,7,9,15H2,1-2H3,(H,18,19)
InChIKeyKDZSBNAHIUAHKB-UHFFFAOYSA-N
XLogP1.50
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 51.50
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

4-amino-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 79303281
2-amino-4-fluoro-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzamide
CID 79312535
2-amino-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzamide
CID 79313258
methyl 3-amino-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoate
CID 79312975
4-amino-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 79303600
4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid
CID 107908033
4-amino-2-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]benzoic acid
CID 105420191
5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62889596
5-bromo-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarbothioamide
CID 114891907
4-(2-aminoethyl)-2-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 79318214
3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 79319739
2-(2-aminoethyl)-4-chloro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 114861920

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid?
The IUPAC name of 4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid (CID 79312601) is 4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid.
What is the SMILES notation for 4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid?
The canonical SMILES for 4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid is CN(CC1CCCN1C)c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid?
The InChIKey is KDZSBNAHIUAHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16-7-3-4-11(16)9-17(2)13-8-10(15)5-6-12(13)14(18)19/h5-6,8,11H,3-4,7,9,15H2,1-2H3,(H,18,19).
What are the key properties of 4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid?
4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid has a molecular weight of 263.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzoic acid is sourced from PubChem (CID 79312601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).