4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid

C17H17NO2 — CID 62216411

IUPAC4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C17H17NO2/c19-17(20)14-6-4-12(5-7-14)11-18-16-9-8-13-2-1-3-15(13)10-16/h4-10,18H,1-3,11H2,(H,19,20)
InChIKeyXQPHURRGGWDSKW-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.49
Rot. Bonds4

About 4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid

4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid (PubChem CID 62216411) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid
PubChem CID62216411
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid
SMILESO=C(O)c1ccc(CNc2ccc3c(c2)CCC3)cc1
InChIInChI=1S/C17H17NO2/c19-17(20)14-6-4-12(5-7-14)11-18-16-9-8-13-2-1-3-15(13)10-16/h4-10,18H,1-3,11H2,(H,19,20)
InChIKeyXQPHURRGGWDSKW-UHFFFAOYSA-N
XLogP3.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid (CID 62216411) is 4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid is O=C(O)c1ccc(CNc2ccc3c(c2)CCC3)cc1.
What is the InChIKey of 4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid?
The InChIKey is XQPHURRGGWDSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c19-17(20)14-6-4-12(5-7-14)11-18-16-9-8-13-2-1-3-15(13)10-16/h4-10,18H,1-3,11H2,(H,19,20).
What are the key properties of 4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid?
4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid has a molecular weight of 267.33 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoic acid is sourced from PubChem (CID 62216411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).