2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid

C16H25NO2 — CID 105346105

IUPAC2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid
SMILESCCC(C)CN(CC)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-4-13(3)11-17(5-2)12-15-8-6-14(7-9-15)10-16(18)19/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,19)
InChIKeyPNKITJCAYMSHOQ-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.18
Rot. Bonds8

About 2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid

2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid (PubChem CID 105346105) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid
PubChem CID105346105
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid
SMILESCCC(C)CN(CC)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-4-13(3)11-17(5-2)12-15-8-6-14(7-9-15)10-16(18)19/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,19)
InChIKeyPNKITJCAYMSHOQ-UHFFFAOYSA-N
XLogP3.18
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[ethyl(2-methylbutyl)carbamoyl]amino]phenyl]acetic acid
CID 79480744
5-[[ethyl(2-methylbutyl)amino]methyl]-2-methoxybenzoic acid
CID 79480968
2-[4-[[ethyl(2-ethylbutyl)amino]methyl]phenyl]propanoic acid
CID 105345788
2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid
CID 105345659
methyl 4-[[ethyl(2-methylbutyl)amino]methyl]-2-fluorobenzoate
CID 103749530
3-chloro-4-[[ethyl(2-methylbutyl)amino]methyl]benzoic acid
CID 102670002
2-[[ethyl(2-methylbutyl)amino]methyl]furan-3-carboxylic acid
CID 79476778
4-bromo-3-[[ethyl(2-methylbutyl)amino]methyl]phenol
CID 82983837
4-[[ethyl(2-methylbutyl)amino]methyl]-2-(trifluoromethyl)phenol
CID 82983289
2-[4-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 105345821
2-[4-[[butan-2-yl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
CID 105345880
[4-[[ethyl(2-methylpropyl)amino]methyl]phenyl]methanol
CID 112631179

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid (CID 105346105) is 2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid is CCC(C)CN(CC)Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid?
The InChIKey is PNKITJCAYMSHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-13(3)11-17(5-2)12-15-8-6-14(7-9-15)10-16(18)19/h6-9,13H,4-5,10-12H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid?
2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid has a molecular weight of 263.38 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 105346105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).