ethane;methyl 3-amino-4-methylbenzoate

C11H17NO2 — CID 142981906

IUPACethane;methyl 3-amino-4-methylbenzoate
SMILESCC.COC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C9H11NO2.C2H6/c1-6-3-4-7(5-8(6)10)9(11)12-2;1-2/h3-5H,10H2,1-2H3;1-2H3
InChIKeyPVCSOLYJHAERBX-UHFFFAOYSA-N
MW195.26 g/mol
LogP2.39
Rot. Bonds1

About ethane;methyl 3-amino-4-methylbenzoate

ethane;methyl 3-amino-4-methylbenzoate (PubChem CID 142981906) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is ethane;methyl 3-amino-4-methylbenzoate.

Molecular Properties

Compound Nameethane;methyl 3-amino-4-methylbenzoate
PubChem CID142981906
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Nameethane;methyl 3-amino-4-methylbenzoate
SMILESCC.COC(=O)c1ccc(C)c(N)c1
InChIInChI=1S/C9H11NO2.C2H6/c1-6-3-4-7(5-8(6)10)9(11)12-2;1-2/h3-5H,10H2,1-2H3;1-2H3
InChIKeyPVCSOLYJHAERBX-UHFFFAOYSA-N
XLogP2.39
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
methyl 3-[(3-amino-4-methylbenzoyl)amino]-4-chlorobenzoate
CID 28723647
methyl 3-amino-4-(2,5-dimethylanilino)benzoate
CID 61307779
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
methyl 3-amino-4-hydrazinylbenzoate
CID 22411187
methyl 3-amino-4-[2-(2-amino-4-methoxycarbonylphenyl)ethenyl]benzoate
CID 91202728
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868
methyl 4-amino-3-methoxybenzoate
CID 602411
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-amino-4-methylbenzoate
CID 9289524
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
3-amino-N-methoxy-N,4-dimethylbenzamide
CID 43627456
[2-oxo-2-(propan-2-ylamino)ethyl] 3-amino-4-methylbenzoate
CID 60665621

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-amino-4-methylbenzoate?
The IUPAC name of ethane;methyl 3-amino-4-methylbenzoate (CID 142981906) is ethane;methyl 3-amino-4-methylbenzoate.
What is the SMILES notation for ethane;methyl 3-amino-4-methylbenzoate?
The canonical SMILES for ethane;methyl 3-amino-4-methylbenzoate is CC.COC(=O)c1ccc(C)c(N)c1.
What is the InChIKey of ethane;methyl 3-amino-4-methylbenzoate?
The InChIKey is PVCSOLYJHAERBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C2H6/c1-6-3-4-7(5-8(6)10)9(11)12-2;1-2/h3-5H,10H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-amino-4-methylbenzoate?
ethane;methyl 3-amino-4-methylbenzoate has a molecular weight of 195.26 g/mol, XLogP of 2.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-amino-4-methylbenzoate is sourced from PubChem (CID 142981906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).