3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid

C14H19BrN2O2 — CID 82800665

IUPAC3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid
SMILESCCN1CCCC1CNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H19BrN2O2/c1-2-17-7-3-4-11(17)9-16-13-6-5-10(14(18)19)8-12(13)15/h5-6,8,11,16H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyJBQXBDVPTBQNOV-UHFFFAOYSA-N
MW327.22 g/mol
LogP3.04
Rot. Bonds5

About 3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid

3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid (PubChem CID 82800665) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid
PubChem CID82800665
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid
SMILESCCN1CCCC1CNc1ccc(C(=O)O)cc1Br
InChIInChI=1S/C14H19BrN2O2/c1-2-17-7-3-4-11(17)9-16-13-6-5-10(14(18)19)8-12(13)15/h5-6,8,11,16H,2-4,7,9H2,1H3,(H,18,19)
InChIKeyJBQXBDVPTBQNOV-UHFFFAOYSA-N
XLogP3.04
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 82801301
4-[(1-ethylpyrrolidin-2-yl)methylamino]-2,3-difluorobenzoic acid
CID 79837693
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 65485563
3-[[2-[(1-ethylpyrrolidin-2-yl)methylamino]-2-oxoacetyl]amino]-4-methylbenzoic acid
CID 51053262
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]benzamide
CID 3919173
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
3-bromo-4-(2,2-dimethylbutylamino)benzoic acid
CID 103464837
5-[(1-ethylpyrrolidin-2-yl)methylamino]furan-2-carboxylic acid
CID 55050376
2-chloro-1-N-[(1-ethylpyrrolidin-2-yl)methyl]benzene-1,4-diamine
CID 43115512
2-[(1-ethylpyrrolidin-2-yl)methylamino]-5-fluorobenzonitrile
CID 63673607
3-chloro-4-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 55181036
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-fluorobenzamide
CID 778881

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid?
The IUPAC name of 3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid (CID 82800665) is 3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid is CCN1CCCC1CNc1ccc(C(=O)O)cc1Br.
What is the InChIKey of 3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid?
The InChIKey is JBQXBDVPTBQNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-2-17-7-3-4-11(17)9-16-13-6-5-10(14(18)19)8-12(13)15/h5-6,8,11,16H,2-4,7,9H2,1H3,(H,18,19).
What are the key properties of 3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid?
3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid has a molecular weight of 327.22 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(1-ethylpyrrolidin-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 82800665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).