methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate

C17H18N2O2 — CID 115544378

IUPACmethyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate
SMILESCOC(=O)c1cccc(Nc2ccc3c(c2)CCC3)c1N
InChIInChI=1S/C17H18N2O2/c1-21-17(20)14-6-3-7-15(16(14)18)19-13-9-8-11-4-2-5-12(11)10-13/h3,6-10,19H,2,4-5,18H2,1H3
InChIKeyQBJYVEWONRKJHT-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.29
Rot. Bonds3

About methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate

methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate (PubChem CID 115544378) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate
PubChem CID115544378
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Namemethyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate
SMILESCOC(=O)c1cccc(Nc2ccc3c(c2)CCC3)c1N
InChIInChI=1S/C17H18N2O2/c1-21-17(20)14-6-3-7-15(16(14)18)19-13-9-8-11-4-2-5-12(11)10-13/h3,6-10,19H,2,4-5,18H2,1H3
InChIKeyQBJYVEWONRKJHT-UHFFFAOYSA-N
XLogP3.29
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
methyl 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate
CID 115546387
methyl 2-amino-3-(4-propylanilino)benzoate
CID 115544787
methyl 2-[(2,3-dihydro-1H-inden-5-ylamino)methyl]benzoate
CID 43760885
methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
CID 115545835
methyl 3-amino-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)benzoate
CID 115935930
2-amino-3-(3,4-dimethoxyanilino)benzamide
CID 115544343
methyl 2-(2,3-dihydro-1H-inden-5-ylsulfonylamino)benzoate
CID 4793271
1-[2-amino-5-(2,3-dihydro-1H-inden-5-ylamino)phenyl]ethanone
CID 104612277

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate?
The IUPAC name of methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate (CID 115544378) is methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate?
The canonical SMILES for methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate is COC(=O)c1cccc(Nc2ccc3c(c2)CCC3)c1N.
What is the InChIKey of methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate?
The InChIKey is QBJYVEWONRKJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-21-17(20)14-6-3-7-15(16(14)18)19-13-9-8-11-4-2-5-12(11)10-13/h3,6-10,19H,2,4-5,18H2,1H3.
What are the key properties of methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate?
methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate has a molecular weight of 282.34 g/mol, XLogP of 3.29, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate is sourced from PubChem (CID 115544378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).