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

C14H21NO2 — CID 105345659

IUPAC2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid
SMILESCC(C)CN(C)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H21NO2/c1-11(2)9-15(3)10-13-6-4-12(5-7-13)8-14(16)17/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyITOKKCCQGNHVHP-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.40
Rot. Bonds6

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

2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid (PubChem CID 105345659) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid
PubChem CID105345659
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid
SMILESCC(C)CN(C)Cc1ccc(CC(=O)O)cc1
InChIInChI=1S/C14H21NO2/c1-11(2)9-15(3)10-13-6-4-12(5-7-13)8-14(16)17/h4-7,11H,8-10H2,1-3H3,(H,16,17)
InChIKeyITOKKCCQGNHVHP-UHFFFAOYSA-N
XLogP2.40
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]methyl]phenyl]acetic acid
CID 106916306
2-[4-[[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]phenyl]acetic acid
CID 105345888
2-[4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 105345673
2-[4-[[2-cyanoethyl(methyl)amino]methyl]phenyl]acetic acid
CID 105345625
2-[4-[[methyl(3-methylbutyl)amino]methyl]phenyl]acetohydrazide
CID 105351919
2-[4-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]phenyl]acetic acid
CID 105345821
2-[4-[[(2-fluorophenyl)methyl-methylamino]methyl]phenyl]acetic acid
CID 105345750
2-[4-[[ethyl(2-methylbutyl)amino]methyl]phenyl]acetic acid
CID 105346105
1-[[4-(hydroxymethyl)phenyl]methyl-methylamino]propan-2-ol
CID 110009104
N-[(4-ethenylphenyl)methyl]-N,2-dimethylpropan-1-amine
CID 144849725
4-[[2-carboxypropyl(methyl)amino]methyl]benzoic acid
CID 82328751
2-[4-[ethyl(2-methylpropyl)sulfamoyl]phenyl]acetic acid
CID 43440509

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid (CID 105345659) is 2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid is CC(C)CN(C)Cc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid?
The InChIKey is ITOKKCCQGNHVHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-11(2)9-15(3)10-13-6-4-12(5-7-13)8-14(16)17/h4-7,11H,8-10H2,1-3H3,(H,16,17).
What are the key properties of 2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid?
2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid has a molecular weight of 235.33 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl(2-methylpropyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 105345659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).