3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid

C17H19NO3 — CID 68723668

IUPAC3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid
SMILESCc1ccc(C(OCCN)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H19NO3/c1-12-5-7-13(8-6-12)16(21-10-9-18)14-3-2-4-15(11-14)17(19)20/h2-8,11,16H,9-10,18H2,1H3,(H,19,20)
InChIKeyLYNVNYNAPSCSNL-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.76
Rot. Bonds6

About 3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid

3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid (PubChem CID 68723668) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid
PubChem CID68723668
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid
SMILESCc1ccc(C(OCCN)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C17H19NO3/c1-12-5-7-13(8-6-12)16(21-10-9-18)14-3-2-4-15(11-14)17(19)20/h2-8,11,16H,9-10,18H2,1H3,(H,19,20)
InChIKeyLYNVNYNAPSCSNL-UHFFFAOYSA-N
XLogP2.76
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

lithium 3-[2-(methoxycarbonylamino)ethoxy-(4-methylphenyl)methyl]benzoate
CID 68724058
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
1-methyl-4-[phenyl(propoxy)methyl]benzene
CID 54382280
4-[ethoxy(phenyl)methyl]benzoic acid
CID 22745121
3-[amino-(3,4-difluorophenyl)methyl]benzoic acid
CID 116938711
3-[4-(1-aminopentan-3-yl)phenyl]benzoic acid
CID 82542554
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
3-methylbenzoic acid
CID 7418
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3-[(1R,2S)-1-amino-2-hydroxypropyl]benzoic acid
CID 130673379

Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid?
The IUPAC name of 3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid (CID 68723668) is 3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid.
What is the SMILES notation for 3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid?
The canonical SMILES for 3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid is Cc1ccc(C(OCCN)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid?
The InChIKey is LYNVNYNAPSCSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12-5-7-13(8-6-12)16(21-10-9-18)14-3-2-4-15(11-14)17(19)20/h2-8,11,16H,9-10,18H2,1H3,(H,19,20).
What are the key properties of 3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid?
3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid has a molecular weight of 285.34 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethoxy-(4-methylphenyl)methyl]benzoic acid is sourced from PubChem (CID 68723668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).