3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid

C19H23NO2 — CID 82543014

IUPAC3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C19H23NO2/c1-14(11-19(21)22)17-5-4-6-18(12-17)16-9-7-15(8-10-16)13-20(2)3/h4-10,12,14H,11,13H2,1-3H3,(H,21,22)
InChIKeyDOTLEWGADXSZPW-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.99
Rot. Bonds6

About 3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid

3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid (PubChem CID 82543014) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
PubChem CID82543014
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1cccc(-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C19H23NO2/c1-14(11-19(21)22)17-5-4-6-18(12-17)16-9-7-15(8-10-16)13-20(2)3/h4-10,12,14H,11,13H2,1-3H3,(H,21,22)
InChIKeyDOTLEWGADXSZPW-UHFFFAOYSA-N
XLogP3.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
CID 82543013
3-[3-(3-methylphenyl)phenyl]butanoic acid
CID 82543319
1-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]ethanamine
CID 82541578
3-[3-(fluoromethyl)phenyl]butanoic acid
CID 84666853
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-phenylbutanamide
CID 78810531
3-(3-chlorophenyl)butanoic acid
CID 71683749
(3R)-3-(3-fluorophenyl)butanoic acid
CID 28791547
3-(3-propan-2-ylsulfonylphenyl)butanoic acid
CID 83957493
2-[4-[3-[(dimethylamino)methyl]phenyl]phenoxy]propanoic acid
CID 82039458
3-[4-[[4-(3-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188660
3-[4-[[3-(4-ethoxyphenyl)phenyl]methoxy]phenyl]butanoic acid
CID 71188659
3-(3-quinolin-8-ylphenyl)butanoic acid
CID 82543049

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid?
The IUPAC name of 3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid (CID 82543014) is 3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid.
What is the SMILES notation for 3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid?
The canonical SMILES for 3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid is CC(CC(=O)O)c1cccc(-c2ccc(CN(C)C)cc2)c1.
What is the InChIKey of 3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid?
The InChIKey is DOTLEWGADXSZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-14(11-19(21)22)17-5-4-6-18(12-17)16-9-7-15(8-10-16)13-20(2)3/h4-10,12,14H,11,13H2,1-3H3,(H,21,22).
What are the key properties of 3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid?
3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid has a molecular weight of 297.40 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid is sourced from PubChem (CID 82543014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).