2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid

C13H19NO3 — CID 102535865

IUPAC2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
SMILESCC(C)CNCc1cccc(OCC(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-10(2)7-14-8-11-4-3-5-12(6-11)17-9-13(15)16/h3-6,10,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyGGXOHROUHSCQJJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.90
Rot. Bonds7

About 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid

2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid (PubChem CID 102535865) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
PubChem CID102535865
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
SMILESCC(C)CNCc1cccc(OCC(=O)O)c1
InChIInChI=1S/C13H19NO3/c1-10(2)7-14-8-11-4-3-5-12(6-11)17-9-13(15)16/h3-6,10,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyGGXOHROUHSCQJJ-UHFFFAOYSA-N
XLogP1.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Roxatidine acetate
CID 5105
(2z)-4-({3-[3-(Hexyloxy)phenyl]propyl}amino)-2-Hydroxy-4-Oxobut-2-Enoic Acid
CID 70690694
N-benzyl-2-(4-methoxyphenyl)ethanamine;oxalic acid
CID 17367795
N-[(4-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine;oxalic acid
CID 23724229
Oxalic acid;1-[(3-phenylmethoxyphenyl)methyl]piperidine
CID 23724294
(3-Methoxy-benzyl)-(2-methoxy-benzyl)-amine
CID 23724326
Ethyl {4-[2-(acetylamino)ethyl]phenoxy}acetate
CID 871461
Ethyl 3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]propanoate
CID 15578594
N-benzyl-2-(2-isopropyl-5-methylphenoxy)ethanamine oxalate
CID 2923793
2-{[4-(3-Ethylphenoxy)butyl]amino}ethanol ethanedioate (salt)
CID 2923988
[2-(2-Allylphenoxy)ethyl]benzylamine oxalate
CID 2933952
N-benzyl-4-(4-ethylphenoxy)-N-methyl-1-butanamine oxalate
CID 2934080

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid (CID 102535865) is 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid is CC(C)CNCc1cccc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid?
The InChIKey is GGXOHROUHSCQJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(2)7-14-8-11-4-3-5-12(6-11)17-9-13(15)16/h3-6,10,14H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid?
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid has a molecular weight of 237.30 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid is sourced from PubChem (CID 102535865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).