ethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate

C14H22N2O2 — CID 170602664

IUPACethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate
SMILESCC.CC/N=C(\C(=O)OC)c1cc(C)ccc1N
InChIInChI=1S/C12H16N2O2.C2H6/c1-4-14-11(12(15)16-3)9-7-8(2)5-6-10(9)13;1-2/h5-7H,4,13H2,1-3H3;1-2H3/b14-11-;
InChIKeyCHSFBAGYUQSPBF-IRIIKGHASA-N
MW250.34 g/mol
LogP2.59
Rot. Bonds3

About ethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate

ethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate (PubChem CID 170602664) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is ethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate.

Molecular Properties

Compound Nameethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate
PubChem CID170602664
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nameethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate
SMILESCC.CC/N=C(\C(=O)OC)c1cc(C)ccc1N
InChIInChI=1S/C12H16N2O2.C2H6/c1-4-14-11(12(15)16-3)9-7-8(2)5-6-10(9)13;1-2/h5-7H,4,13H2,1-3H3;1-2H3/b14-11-;
InChIKeyCHSFBAGYUQSPBF-IRIIKGHASA-N
XLogP2.59
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-methoxy-5-methylbenzamide
CID 64974828
2-amino-N-ethoxy-5-methylbenzamide
CID 64974666
methyl 2-(2-amino-5-iodophenyl)-2-methyliminoacetate
CID 170418906
methyl 6-(2-amino-5-methylphenyl)-6-oxohexanoate
CID 7237193
1-(2-amino-5-methylphenyl)-2-hydroxyethanone
CID 56999541
iodo 2-amino-5-methylbenzoate
CID 174945201
difluoromethyl 2-amino-5-methylbenzoate
CID 65456591
2-amino-N-(2-ethoxyethyl)-5-methylbenzamide
CID 62074208
(4-methoxy-4-oxobutyl) 2-amino-5-methylbenzoate
CID 65455835
2-amino-N-[2-(2-methoxyethoxy)ethyl]-5-methylbenzamide
CID 62511103
2-amino-N-(1H-imidazol-2-yl)-5-methylbenzamide
CID 63563942
1-cyanopropyl 2-amino-5-methylbenzoate
CID 65453942

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate?
The IUPAC name of ethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate (CID 170602664) is ethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate.
What is the SMILES notation for ethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate?
The canonical SMILES for ethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate is CC.CC/N=C(\C(=O)OC)c1cc(C)ccc1N.
What is the InChIKey of ethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate?
The InChIKey is CHSFBAGYUQSPBF-IRIIKGHASA-N. The full InChI is InChI=1S/C12H16N2O2.C2H6/c1-4-14-11(12(15)16-3)9-7-8(2)5-6-10(9)13;1-2/h5-7H,4,13H2,1-3H3;1-2H3/b14-11-;.
What are the key properties of ethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate?
ethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate has a molecular weight of 250.34 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-(2-amino-5-methylphenyl)-2-ethyliminoacetate is sourced from PubChem (CID 170602664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).