4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid

C14H21N3O2 — CID 82796247

IUPAC4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
SMILESCN(C)CC1CCCN1c1cc(C(=O)O)ccc1N
InChIInChI=1S/C14H21N3O2/c1-16(2)9-11-4-3-7-17(11)13-8-10(14(18)19)5-6-12(13)15/h5-6,8,11H,3-4,7,9,15H2,1-2H3,(H,18,19)
InChIKeyRTEKIVHOLDQNDP-UHFFFAOYSA-N
MW263.34 g/mol
LogP1.50
Rot. Bonds4

About 4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid

4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 82796247) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
PubChem CID82796247
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
SMILESCN(C)CC1CCCN1c1cc(C(=O)O)ccc1N
InChIInChI=1S/C14H21N3O2/c1-16(2)9-11-4-3-7-17(11)13-8-10(14(18)19)5-6-12(13)15/h5-6,8,11H,3-4,7,9,15H2,1-2H3,(H,18,19)
InChIKeyRTEKIVHOLDQNDP-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-3-(2-ethylazepan-1-yl)benzoic acid
CID 113441876
methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate
CID 62889597
5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62889596
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 102822897
1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone
CID 62908139
5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62890034
4-amino-N-ethyl-3-[2-(hydroxymethyl)pyrrolidin-1-yl]benzamide
CID 63360665
(4-amino-3-hydroxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 107075186
4-amino-3-[2-(hydroxymethyl)piperidin-1-yl]-N-methylbenzamide
CID 63357388
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid
CID 81305180
5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzonitrile
CID 62885047
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-(trifluoromethyl)aniline
CID 62885220

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid (CID 82796247) is 4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid is CN(C)CC1CCCN1c1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is RTEKIVHOLDQNDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-16(2)9-11-4-3-7-17(11)13-8-10(14(18)19)5-6-12(13)15/h5-6,8,11H,3-4,7,9,15H2,1-2H3,(H,18,19).
What are the key properties of 4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid?
4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]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-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 82796247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).