2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid

C16H17NO3 — CID 132531951

IUPAC2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid
SMILESCc1cc(Cc2ccc(OCC(=O)O)cc2)ccc1N
InChIInChI=1S/C16H17NO3/c1-11-8-13(4-7-15(11)17)9-12-2-5-14(6-3-12)20-10-16(18)19/h2-8H,9-10,17H2,1H3,(H,18,19)
InChIKeyHQKUOHDNAFMLJE-UHFFFAOYSA-N
MW271.32 g/mol
LogP2.63
Rot. Bonds5

About 2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid

2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid (PubChem CID 132531951) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid
PubChem CID132531951
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid
SMILESCc1cc(Cc2ccc(OCC(=O)O)cc2)ccc1N
InChIInChI=1S/C16H17NO3/c1-11-8-13(4-7-15(11)17)9-12-2-5-14(6-3-12)20-10-16(18)19/h2-8H,9-10,17H2,1H3,(H,18,19)
InChIKeyHQKUOHDNAFMLJE-UHFFFAOYSA-N
XLogP2.63
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
2-[4-[[4-(2-amino-5-chlorobenzoyl)phenoxy]methyl]phenoxy]acetic acid
CID 172830442
2-[2-amino-5-(methylaminomethyl)phenoxy]acetic acid
CID 88996156
2-[4-[(4-hydroxyphenyl)methyl]-3,5-dimethylphenoxy]acetic acid
CID 162661242
2-(4-amino-3-methylphenoxy)-N,N-diethylacetamide
CID 16772841
ethyl 2-(4-amino-3-methylphenoxy)acetate;hydrochloride
CID 70346506
2-[4-[(2S)-2-(methylamino)propyl]phenoxy]acetic acid
CID 10236117
2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid
CID 82039012
4-[[4-[14-[4-[(4-amino-3-methylphenyl)methyl]phenyl]tetradecyl]phenyl]methyl]-2-methylaniline
CID 22920596
4-[(4-amino-3-ethylphenyl)methyl]-2-methylaniline
CID 22061774
4-[[4-[16-[4-[(4-amino-3-methylphenyl)methyl]phenyl]hexadecyl]phenyl]methyl]-2-methylaniline
CID 22919944
2-[4-(phosphanylmethyl)phenoxy]acetic acid
CID 144578050

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid (CID 132531951) is 2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid is Cc1cc(Cc2ccc(OCC(=O)O)cc2)ccc1N.
What is the InChIKey of 2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid?
The InChIKey is HQKUOHDNAFMLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-8-13(4-7-15(11)17)9-12-2-5-14(6-3-12)20-10-16(18)19/h2-8H,9-10,17H2,1H3,(H,18,19).
What are the key properties of 2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid?
2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid has a molecular weight of 271.32 g/mol, XLogP of 2.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-amino-3-methylphenyl)methyl]phenoxy]acetic acid is sourced from PubChem (CID 132531951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).