3-(dibutylamino)-4-phenylbutanoic acid

C18H29NO2 — CID 82352183

IUPAC3-(dibutylamino)-4-phenylbutanoic acid
SMILESCCCCN(CCCC)C(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H29NO2/c1-3-5-12-19(13-6-4-2)17(15-18(20)21)14-16-10-8-7-9-11-16/h7-11,17H,3-6,12-15H2,1-2H3,(H,20,21)
InChIKeyDBESVDVWRFUERO-UHFFFAOYSA-N
MW291.43 g/mol
LogP3.97
Rot. Bonds11

About 3-(dibutylamino)-4-phenylbutanoic acid

3-(dibutylamino)-4-phenylbutanoic acid (PubChem CID 82352183) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is 3-(dibutylamino)-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-(dibutylamino)-4-phenylbutanoic acid
PubChem CID82352183
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name3-(dibutylamino)-4-phenylbutanoic acid
SMILESCCCCN(CCCC)C(CC(=O)O)Cc1ccccc1
InChIInChI=1S/C18H29NO2/c1-3-5-12-19(13-6-4-2)17(15-18(20)21)14-16-10-8-7-9-11-16/h7-11,17H,3-6,12-15H2,1-2H3,(H,20,21)
InChIKeyDBESVDVWRFUERO-UHFFFAOYSA-N
XLogP3.97
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(diethylamino)-4-(4-propylphenyl)butanoic acid
CID 82352486
(2R)-2-(dipropylamino)-3-phenylpropan-1-ol
CID 107861512
3-[benzyl(octyl)amino]-4-methylpentanoic acid
CID 23067239
2-amino-3-phenylpropanoic acid;N,N-dibutylbutan-1-amine
CID 139484362
3-[ethyl(3-phenylpropyl)amino]butanoic acid
CID 62826742
3-(didecylamino)hexanoic acid
CID 101314409
3-[di(tricosyl)amino]hexanoic acid
CID 101314733
4-(4-chlorophenyl)-3-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 82352266
3-(diethylamino)-4-(4-propoxyphenyl)butanoic acid
CID 82352352
3-benzylpentanoic acid
CID 57185920
carboxymethyl-[(2S)-2-(dioctylamino)-3-phenylpropanoyl]azanide;copper(1+)
CID 10815488
2-[2-[(dibutylamino)methyl]phenyl]acetic acid
CID 115462548

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)-4-phenylbutanoic acid?
The IUPAC name of 3-(dibutylamino)-4-phenylbutanoic acid (CID 82352183) is 3-(dibutylamino)-4-phenylbutanoic acid.
What is the SMILES notation for 3-(dibutylamino)-4-phenylbutanoic acid?
The canonical SMILES for 3-(dibutylamino)-4-phenylbutanoic acid is CCCCN(CCCC)C(CC(=O)O)Cc1ccccc1.
What is the InChIKey of 3-(dibutylamino)-4-phenylbutanoic acid?
The InChIKey is DBESVDVWRFUERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-3-5-12-19(13-6-4-2)17(15-18(20)21)14-16-10-8-7-9-11-16/h7-11,17H,3-6,12-15H2,1-2H3,(H,20,21).
What are the key properties of 3-(dibutylamino)-4-phenylbutanoic acid?
3-(dibutylamino)-4-phenylbutanoic acid has a molecular weight of 291.43 g/mol, XLogP of 3.97, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)-4-phenylbutanoic acid is sourced from PubChem (CID 82352183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).