ethane;methyl 4-(5-amino-2-methylphenyl)benzoate

C17H21NO2 — CID 142234774

IUPACethane;methyl 4-(5-amino-2-methylphenyl)benzoate
SMILESCC.COC(=O)c1ccc(-c2cc(N)ccc2C)cc1
InChIInChI=1S/C15H15NO2.C2H6/c1-10-3-8-13(16)9-14(10)11-4-6-12(7-5-11)15(17)18-2;1-2/h3-9H,16H2,1-2H3;1-2H3
InChIKeyDROCKRSLNBRKLQ-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.06
Rot. Bonds2

About ethane;methyl 4-(5-amino-2-methylphenyl)benzoate

ethane;methyl 4-(5-amino-2-methylphenyl)benzoate (PubChem CID 142234774) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethane;methyl 4-(5-amino-2-methylphenyl)benzoate.

Molecular Properties

Compound Nameethane;methyl 4-(5-amino-2-methylphenyl)benzoate
PubChem CID142234774
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Nameethane;methyl 4-(5-amino-2-methylphenyl)benzoate
SMILESCC.COC(=O)c1ccc(-c2cc(N)ccc2C)cc1
InChIInChI=1S/C15H15NO2.C2H6/c1-10-3-8-13(16)9-14(10)11-4-6-12(7-5-11)15(17)18-2;1-2/h3-9H,16H2,1-2H3;1-2H3
InChIKeyDROCKRSLNBRKLQ-UHFFFAOYSA-N
XLogP4.06
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;methyl 4-(5-amino-2-methylphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
methyl 4-(4-chlorophenyl)-3-methylbenzoate
CID 58610225
2-[4-(5-amino-2-methylphenyl)phenoxy]acetic acid
CID 82039012
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-amino-2-(4-fluorophenyl)benzoate
CID 18476027
methyl 4-methyl-3-(4-pentylphenyl)benzoate
CID 157124808
methyl 4-(2,5-dimethylfuran-3-yl)benzoate
CID 102481720
methyl 4-amino-2-phenylbenzoate
CID 15406988
methyl 4-(6-amino-5-methyl-3-pyridinyl)benzoate
CID 82556066

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-(5-amino-2-methylphenyl)benzoate?
The IUPAC name of ethane;methyl 4-(5-amino-2-methylphenyl)benzoate (CID 142234774) is ethane;methyl 4-(5-amino-2-methylphenyl)benzoate.
What is the SMILES notation for ethane;methyl 4-(5-amino-2-methylphenyl)benzoate?
The canonical SMILES for ethane;methyl 4-(5-amino-2-methylphenyl)benzoate is CC.COC(=O)c1ccc(-c2cc(N)ccc2C)cc1.
What is the InChIKey of ethane;methyl 4-(5-amino-2-methylphenyl)benzoate?
The InChIKey is DROCKRSLNBRKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2.C2H6/c1-10-3-8-13(16)9-14(10)11-4-6-12(7-5-11)15(17)18-2;1-2/h3-9H,16H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 4-(5-amino-2-methylphenyl)benzoate?
ethane;methyl 4-(5-amino-2-methylphenyl)benzoate has a molecular weight of 271.36 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-(5-amino-2-methylphenyl)benzoate is sourced from PubChem (CID 142234774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).