2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid

C15H22N2O3 — CID 81305180

IUPAC2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(N2CCCC2CN(C)C)c1
InChIInChI=1S/C15H22N2O3/c1-16(2)10-11-5-4-8-17(11)14-9-12(20-3)6-7-13(14)15(18)19/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,18,19)
InChIKeyCIKRBUOXZRGFQQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.92
Rot. Bonds5

About 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid

2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid (PubChem CID 81305180) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid
PubChem CID81305180
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(N2CCCC2CN(C)C)c1
InChIInChI=1S/C15H22N2O3/c1-16(2)10-11-5-4-8-17(11)14-9-12(20-3)6-7-13(14)15(18)19/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,18,19)
InChIKeyCIKRBUOXZRGFQQ-UHFFFAOYSA-N
XLogP1.92
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethoxy)benzoic acid
CID 118695187
5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62890034
5-amino-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62889596
(2-amino-4-methoxyphenyl)-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methanone
CID 115413192
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzoic acid
CID 81309673
4-amino-3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 82796247
4-methoxy-2-(4-methylazepan-1-yl)benzoic acid
CID 81309603
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-4-methoxybenzoic acid
CID 81300541
methyl 3-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoate
CID 62889597
2-[ethyl(methyl)amino]-4-methoxybenzoic acid
CID 81304499
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid?
The IUPAC name of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid (CID 81305180) is 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)c(N2CCCC2CN(C)C)c1.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid?
The InChIKey is CIKRBUOXZRGFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-16(2)10-11-5-4-8-17(11)14-9-12(20-3)6-7-13(14)15(18)19/h6-7,9,11H,4-5,8,10H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid?
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid has a molecular weight of 278.35 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-4-methoxybenzoic acid is sourced from PubChem (CID 81305180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).