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

C19H21NO2 — CID 122034931

IUPAC4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCC2CCc3ccccc32)cc1
InChIInChI=1S/C19H21NO2/c21-19(22)17-7-5-14(6-8-17)13-20-12-11-16-10-9-15-3-1-2-4-18(15)16/h1-8,16,20H,9-13H2,(H,21,22)
InChIKeyRKFVUKPLRVZTSK-UHFFFAOYSA-N
MW295.38 g/mol
LogP3.59
Rot. Bonds6

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

4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid (PubChem CID 122034931) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid
PubChem CID122034931
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNCCC2CCc3ccccc32)cc1
InChIInChI=1S/C19H21NO2/c21-19(22)17-7-5-14(6-8-17)13-20-12-11-16-10-9-15-3-1-2-4-18(15)16/h1-8,16,20H,9-13H2,(H,21,22)
InChIKeyRKFVUKPLRVZTSK-UHFFFAOYSA-N
XLogP3.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-ethylethanamine
CID 124705366
4-N-cyclopropyl-1-N-[2-(2,3-dihydro-1H-inden-1-yl)ethyl]benzene-1,4-dicarboxamide
CID 166235755
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]acetamide
CID 97118131
2-(2,3-dihydro-1H-inden-1-yl)-N-[[4-(hydroxymethyl)phenyl]methyl]acetamide
CID 77089339
N-[(4-bromophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)acetamide
CID 86955694
4-[(4-cyclopentylbutylamino)methyl]benzoic acid
CID 122031644
4-[[2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-3-methoxybenzoic acid
CID 154740041
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid
CID 122030158
4-[(2-cyclopentyloxyethylamino)methyl]benzoic acid
CID 63826606
4-[[methyl-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]amino]methyl]benzoic acid
CID 119226040
4-[[[(1S)-3,4-dihydro-1H-isochromene-1-carbonyl]amino]methyl]benzoic acid
CID 124626878
4-[(3,4-dihydro-1H-isochromene-1-carbonylamino)methyl]benzoic acid
CID 119994931

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid (CID 122034931) is 4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid is O=C(O)c1ccc(CNCCC2CCc3ccccc32)cc1.
What is the InChIKey of 4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid?
The InChIKey is RKFVUKPLRVZTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c21-19(22)17-7-5-14(6-8-17)13-20-12-11-16-10-9-15-3-1-2-4-18(15)16/h1-8,16,20H,9-13H2,(H,21,22).
What are the key properties of 4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid?
4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid has a molecular weight of 295.38 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,3-dihydro-1H-inden-1-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122034931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).