2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid

C14H21NO3 — CID 115461875

IUPAC2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid
SMILESCOCC(C)CNCc1ccccc1CC(=O)O
InChIInChI=1S/C14H21NO3/c1-11(10-18-2)8-15-9-13-6-4-3-5-12(13)7-14(16)17/h3-6,11,15H,7-10H2,1-2H3,(H,16,17)
InChIKeyYCRQSBRZNZNCTR-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.69
Rot. Bonds8

About 2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid

2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid (PubChem CID 115461875) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid
PubChem CID115461875
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid
SMILESCOCC(C)CNCc1ccccc1CC(=O)O
InChIInChI=1S/C14H21NO3/c1-11(10-18-2)8-15-9-13-6-4-3-5-12(13)7-14(16)17/h3-6,11,15H,7-10H2,1-2H3,(H,16,17)
InChIKeyYCRQSBRZNZNCTR-UHFFFAOYSA-N
XLogP1.69
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(2-ethoxypropylamino)methyl]phenyl]acetic acid
CID 113477259
2-[[(3-methoxy-2-methylpropyl)amino]methyl]-6-methylphenol
CID 112554372
2-[2-[[(2-amino-3-methoxypropanoyl)amino]methyl]phenyl]acetic acid
CID 81317772
N-[(2-fluoro-3-methoxyphenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 104791736
2-[2-[[(2-ethyl-4-hydroxybutyl)amino]methyl]phenyl]acetic acid
CID 115462188
1-[[2-(methoxymethyl)phenyl]methylamino]propan-2-ol
CID 60924440
methyl 2-[2-[(2,2-difluoroethylamino)methyl]phenyl]acetate
CID 115462288
N-[(2-ethylphenyl)methyl]-2,3-dimethoxypropan-1-amine
CID 114099391
N-[(2-fluoro-3-nitrophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 107349107
methyl 2-[(2-methylbutylamino)methyl]benzoate
CID 62693703
methyl 3-[(2-hydroxyphenyl)methylamino]-2-methylpropanoate
CID 114332021
methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate
CID 63981055

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid (CID 115461875) is 2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid is COCC(C)CNCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid?
The InChIKey is YCRQSBRZNZNCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(10-18-2)8-15-9-13-6-4-3-5-12(13)7-14(16)17/h3-6,11,15H,7-10H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid?
2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid has a molecular weight of 251.33 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(3-methoxy-2-methylpropyl)amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 115461875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).