4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid

C17H17NO3 — CID 107683179

IUPAC4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
SMILESNC1CCc2cc(OCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C17H17NO3/c18-16-8-5-13-9-14(6-7-15(13)16)21-10-11-1-3-12(4-2-11)17(19)20/h1-4,6-7,9,16H,5,8,10,18H2,(H,19,20)
InChIKeyZPTYLGFZRDHVFD-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.91
Rot. Bonds4

About 4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid

4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid (PubChem CID 107683179) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
PubChem CID107683179
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
SMILESNC1CCc2cc(OCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C17H17NO3/c18-16-8-5-13-9-14(6-7-15(13)16)21-10-11-1-3-12(4-2-11)17(19)20/h1-4,6-7,9,16H,5,8,10,18H2,(H,19,20)
InChIKeyZPTYLGFZRDHVFD-UHFFFAOYSA-N
XLogP2.91
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(((2,3-Dihydro-1H-inden-5-yl)oxy)methyl)benzoic acid
CID 843045
4-[(1-Oxo-2,3-dihydroinden-5-yl)oxymethyl]benzamide
CID 119043877
(2-amino-2,3-dihydro-1H-inden-5-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
CID 57241767
methyl (3R)-3-[[4-(1,1-difluoroethoxy)-2-methylphenyl]methylamino]-2,3-dihydro-1H-indene-5-carboxylate
CID 144058428
2-[(1R)-1-amino-2,2-difluoro-5-(4,4,4-trifluorobutoxy)-3H-inden-1-yl]-1-(4-methylphenyl)ethanone
CID 145298915
[1-[(2-fluorobenzoyl)amino]-2,3-dihydro-1H-inden-5-yl] prop-2-enoate
CID 175195528
Ethyl 4-[2-(aminomethyl)-4-methoxyphenyl]benzoate
CID 138971017
1-(4-Methoxyphenyl)ethanamine;naphthalene-2-carboxylic acid
CID 139256069
4-[[2-(1-Aminoethyl)-5-fluorophenoxy]methyl]benzoic acid
CID 80076640
4-[[2-[(1R)-1-aminoethyl]-5-fluorophenoxy]methyl]benzoic acid
CID 80077126
4-[[2-[(1S)-1-aminoethyl]-5-fluorophenoxy]methyl]benzoic acid
CID 80077127
4-[[2-(1-Aminoethyl)-4-fluorophenoxy]methyl]benzoic acid
CID 80077136

Frequently Asked Questions

What is the IUPAC name of 4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid?
The IUPAC name of 4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid (CID 107683179) is 4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid.
What is the SMILES notation for 4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid?
The canonical SMILES for 4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid is NC1CCc2cc(OCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid?
The InChIKey is ZPTYLGFZRDHVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3/c18-16-8-5-13-9-14(6-7-15(13)16)21-10-11-1-3-12(4-2-11)17(19)20/h1-4,6-7,9,16H,5,8,10,18H2,(H,19,20).
What are the key properties of 4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid?
4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-amino-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid is sourced from PubChem (CID 107683179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).