2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid

C17H27NO2 — CID 84752883

IUPAC2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid
SMILESCCCC(Cc1ccc(CN(CC)CC)cc1)C(=O)O
InChIInChI=1S/C17H27NO2/c1-4-7-16(17(19)20)12-14-8-10-15(11-9-14)13-18(5-2)6-3/h8-11,16H,4-7,12-13H2,1-3H3,(H,19,20)
InChIKeyRVMOZYQYFDXJPZ-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.57
Rot. Bonds9

About 2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid

2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid (PubChem CID 84752883) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid
PubChem CID84752883
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid
SMILESCCCC(Cc1ccc(CN(CC)CC)cc1)C(=O)O
InChIInChI=1S/C17H27NO2/c1-4-7-16(17(19)20)12-14-8-10-15(11-9-14)13-18(5-2)6-3/h8-11,16H,4-7,12-13H2,1-3H3,(H,19,20)
InChIKeyRVMOZYQYFDXJPZ-UHFFFAOYSA-N
XLogP3.57
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methyl-2-(4-(2-methyl-3-(piperidin-1-yl)propyl)phenyl)propanoic acid
CID 137949073
1-(4-Nonylbenzyl)azetidine-3-carboxylic acid
CID 10149721
1-(4-Nonylbenzyl)pyrrolidine-3-carboxylic acid
CID 10215259
(R)-4-(4'-(2-(2-Methylpyrrolidin-1-yl)ethyl)biphenyl-4-yl)butanoic Acid
CID 78321360
2-[(4-tert-Butylphenyl)methyl]-3-piperidin-1-ylpropanoic acid
CID 139597728
7-(N-(4-butylbenzyl)methylsulfonamido)heptanoic acid
CID 9820676
7-(N-(4-tert-butylbenzyl)methylsulfonamido)heptanoic acid
CID 16048029
7-(N-(biphenyl-4-ylmethyl)methylsulfonamido)heptanoic acid
CID 22246983
2-[(2S,3R)-4,4-difluoro-1-[(4R)-1,1,1-trifluoro-7,7-dimethyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963621
2-[(2S,3R)-1-(2,8-dimethylnonan-5-yl)-4,4-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetic acid
CID 24963625
{(2R,4S)-1-[(1R)-4,4-dimethyl-1-(3,3,3-trifluoropropyl)pentyl]-3,3-difluoro-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl}acetic acid
CID 24964696
2-[(2S,4R)-1-[(4R)-1,1,1-trifluoro-7-methyloctan-4-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid
CID 59201219

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid?
The IUPAC name of 2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid (CID 84752883) is 2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid.
What is the SMILES notation for 2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid?
The canonical SMILES for 2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid is CCCC(Cc1ccc(CN(CC)CC)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid?
The InChIKey is RVMOZYQYFDXJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-7-16(17(19)20)12-14-8-10-15(11-9-14)13-18(5-2)6-3/h8-11,16H,4-7,12-13H2,1-3H3,(H,19,20).
What are the key properties of 2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid?
2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(diethylaminomethyl)phenyl]methyl]pentanoic acid is sourced from PubChem (CID 84752883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).