3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid

C17H20N2O2 — CID 82543129

IUPAC3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1cncc(-c2ccccc2N(C)C)c1
InChIInChI=1S/C17H20N2O2/c1-12(8-17(20)21)13-9-14(11-18-10-13)15-6-4-5-7-16(15)19(2)3/h4-7,9-12H,8H2,1-3H3,(H,20,21)
InChIKeyMLXHTYDFWNXXMJ-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.39
Rot. Bonds5

About 3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid

3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid (PubChem CID 82543129) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid
PubChem CID82543129
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid
SMILESCC(CC(=O)O)c1cncc(-c2ccccc2N(C)C)c1
InChIInChI=1S/C17H20N2O2/c1-12(8-17(20)21)13-9-14(11-18-10-13)15-6-4-5-7-16(15)19(2)3/h4-7,9-12H,8H2,1-3H3,(H,20,21)
InChIKeyMLXHTYDFWNXXMJ-UHFFFAOYSA-N
XLogP3.39
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[5-(1,3-benzodioxol-5-yl)-3-pyridinyl]butanoic acid
CID 82543122
3-(5-chloro-3-pyridinyl)butanoic acid
CID 84669087
3-[4-(dimethylamino)-3-fluorophenyl]butanoic acid
CID 83389210
3-[5-(3-chloro-4-methoxyphenyl)-3-pyridinyl]butanoic acid
CID 110447484
2-[4-[2-(dimethylamino)phenyl]phenyl]acetic acid
CID 82107346
5-[2-(dimethylamino)phenyl]pyridine-2-carboxylic acid
CID 50998545
(3R)-3-amino-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]propanoic acid
CID 139580030
4-[4-[2-(dimethylamino)phenyl]phenyl]-4-oxobutanoic acid
CID 82107384
bis(2-aminoacetic acid);3-phenylbutanoic acid
CID 19068405
3-(3,4-dimethoxy-5-pyridin-3-ylphenyl)butanoic acid
CID 110447340
3-(3-quinolin-8-ylphenyl)butanoic acid
CID 82543049
(3S)-3-naphthalen-2-ylbutanoic acid
CID 11350489

Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid?
The IUPAC name of 3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid (CID 82543129) is 3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid.
What is the SMILES notation for 3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid?
The canonical SMILES for 3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid is CC(CC(=O)O)c1cncc(-c2ccccc2N(C)C)c1.
What is the InChIKey of 3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid?
The InChIKey is MLXHTYDFWNXXMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12(8-17(20)21)13-9-14(11-18-10-13)15-6-4-5-7-16(15)19(2)3/h4-7,9-12H,8H2,1-3H3,(H,20,21).
What are the key properties of 3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid?
3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(dimethylamino)phenyl]-3-pyridinyl]butanoic acid is sourced from PubChem (CID 82543129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).