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

C19H23NO2 — CID 82543013

IUPAC3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C19H23NO2/c1-14(12-19(21)22)16-8-10-18(11-9-16)17-6-4-15(5-7-17)13-20(2)3/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyGLZRRKYFWVDGKJ-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.99
Rot. Bonds6

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

3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid (PubChem CID 82543013) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
PubChem CID82543013
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Name3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(-c2ccc(CN(C)C)cc2)cc1
InChIInChI=1S/C19H23NO2/c1-14(12-19(21)22)16-8-10-18(11-9-16)17-6-4-15(5-7-17)13-20(2)3/h4-11,14H,12-13H2,1-3H3,(H,21,22)
InChIKeyGLZRRKYFWVDGKJ-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-[3-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid
CID 82543014
3-[4-(3,5-dimethylphenyl)phenyl]butanoic acid
CID 82092592
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-phenylbutanamide
CID 78810531
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]butanoic acid
CID 117042175
3-[4-(diethylamino)phenyl]butanoic acid
CID 20697009
[4-[(dimethylamino)methyl]phenyl]methyl-methylcarbamic acid
CID 170154871
N,N-dimethyl-1-[4-(1-phenylethyl)phenyl]methanamine
CID 83382566
3-[4-(propan-2-ylamino)phenyl]butanoic acid
CID 104503331
1-[4-[5-[4-(chloromethyl)phenyl]hexan-2-yl]phenyl]-N,N-dimethylmethanamine
CID 59871720
2-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanal
CID 87556664
1-[4-[(dimethylamino)methyl]phenyl]ethanamine
CID 55283672
2-[4-[(dimethylamino)methyl]phenyl]propanal
CID 174405689

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid?
The IUPAC name of 3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid (CID 82543013) is 3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(-c2ccc(CN(C)C)cc2)cc1.
What is the InChIKey of 3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid?
The InChIKey is GLZRRKYFWVDGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO2/c1-14(12-19(21)22)16-8-10-18(11-9-16)17-6-4-15(5-7-17)13-20(2)3/h4-11,14H,12-13H2,1-3H3,(H,21,22).
What are the key properties of 3-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid?
3-[4-[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-[4-[4-[(dimethylamino)methyl]phenyl]phenyl]butanoic acid is sourced from PubChem (CID 82543013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).