2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid

C13H17NO3 — CID 43135104

IUPAC2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid
SMILESCc1ccc(O)c2c1C(C)CC2NCC(=O)O
InChIInChI=1S/C13H17NO3/c1-7-3-4-10(15)13-9(14-6-11(16)17)5-8(2)12(7)13/h3-4,8-9,14-15H,5-6H2,1-2H3,(H,16,17)
InChIKeyINHFCFCXYYXWTH-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.92
Rot. Bonds3

About 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid

2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid (PubChem CID 43135104) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid
PubChem CID43135104
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid
SMILESCc1ccc(O)c2c1C(C)CC2NCC(=O)O
InChIInChI=1S/C13H17NO3/c1-7-3-4-10(15)13-9(14-6-11(16)17)5-8(2)12(7)13/h3-4,8-9,14-15H,5-6H2,1-2H3,(H,16,17)
InChIKeyINHFCFCXYYXWTH-UHFFFAOYSA-N
XLogP1.92
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetamide
CID 16777146
2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]-N,N-dimethylacetamide
CID 43310857
3-(2-bromoprop-2-enylamino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 113429324
1,7-dimethyl-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-4-ol
CID 43189533
1,7-dimethyl-3-(3,3,3-trifluoropropylamino)-2,3-dihydro-1H-inden-4-ol
CID 63226189
3-(3-hydroxybutylamino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 64913231
2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]propanoic acid
CID 54959865
3-(2,3-dimethylbutylamino)-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 64568288
1,7-dimethyl-3-(pent-4-ynylamino)-2,3-dihydro-1H-inden-4-ol
CID 104582781
1,7-dimethyl-3-[(2-methyl-2-methylsulfanylpropyl)amino]-2,3-dihydro-1H-inden-4-ol
CID 104582862
3-[2-[ethyl(methyl)amino]ethylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 62634150
3-[2-(dimethylamino)propylamino]-1,7-dimethyl-2,3-dihydro-1H-inden-4-ol
CID 54913530

Frequently Asked Questions

What is the IUPAC name of 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid?
The IUPAC name of 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid (CID 43135104) is 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid.
What is the SMILES notation for 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid?
The canonical SMILES for 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid is Cc1ccc(O)c2c1C(C)CC2NCC(=O)O.
What is the InChIKey of 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid?
The InChIKey is INHFCFCXYYXWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-7-3-4-10(15)13-9(14-6-11(16)17)5-8(2)12(7)13/h3-4,8-9,14-15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid?
2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid has a molecular weight of 235.28 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-hydroxy-3,4-dimethyl-2,3-dihydro-1H-inden-1-yl)amino]acetic acid is sourced from PubChem (CID 43135104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).