5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid

C14H19ClN2O2 — CID 62890034

IUPAC5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
SMILESCN(C)CC1CCCN1c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H19ClN2O2/c1-16(2)9-11-4-3-7-17(11)13-6-5-10(15)8-12(13)14(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyLLKHXFRYYBPOTA-UHFFFAOYSA-N
MW282.77 g/mol
LogP2.57
Rot. Bonds4

About 5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid

5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid (PubChem CID 62890034) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
PubChem CID62890034
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
SMILESCN(C)CC1CCCN1c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C14H19ClN2O2/c1-16(2)9-11-4-3-7-17(11)13-6-5-10(15)8-12(13)14(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19)
InChIKeyLLKHXFRYYBPOTA-UHFFFAOYSA-N
XLogP2.57
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62889596
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid
CID 118695187
1-[3-chloro-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]ethanone
CID 62908139
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid
CID 81305180
5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 55010109
4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 82796247
N-[[4-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]phenyl]methyl]propan-1-amine
CID 114850723
4-chloro-2-(2-ethylpiperidin-1-yl)benzoic acid
CID 63081491
2-[1-(2-carbamoyl-4-chlorophenyl)piperidin-2-yl]acetic acid
CID 62494147
[4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-3-fluorophenyl]methanol
CID 62887739
2-[2-(aminomethyl)pyrrolidin-1-yl]-4-chlorobenzamide
CID 113284607
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 102822897

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid (CID 62890034) is 5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid is CN(C)CC1CCCN1c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid?
The InChIKey is LLKHXFRYYBPOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-16(2)9-11-4-3-7-17(11)13-6-5-10(15)8-12(13)14(18)19/h5-6,8,11H,3-4,7,9H2,1-2H3,(H,18,19).
What are the key properties of 5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid?
5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid has a molecular weight of 282.77 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 62890034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).