ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate

C12H18N2O2 — CID 86217931

IUPACethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1cc(C)ccc1N
InChIInChI=1S/C12H18N2O2/c1-3-16-12(15)8-14-7-10-6-9(2)4-5-11(10)13/h4-6,14H,3,7-8,13H2,1-2H3
InChIKeyPNZZRPRMJAJXNJ-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.23
Rot. Bonds5

About ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate

ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate (PubChem CID 86217931) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate
PubChem CID86217931
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nameethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate
SMILESCCOC(=O)CNCc1cc(C)ccc1N
InChIInChI=1S/C12H18N2O2/c1-3-16-12(15)8-14-7-10-6-9(2)4-5-11(10)13/h4-6,14H,3,7-8,13H2,1-2H3
InChIKeyPNZZRPRMJAJXNJ-UHFFFAOYSA-N
XLogP1.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.23
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

ethyl 2-[(2-amino-5-chlorophenyl)methylamino]acetate
CID 121221786
methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
ethyl 2-[(2,4-dichlorophenyl)methylamino]acetate
CID 60680818
ethyl 2-[(2,5-dichlorophenyl)methylamino]acetate
CID 65315908
ethyl 2-[[2-(ethoxymethyl)phenyl]methylamino]acetate
CID 60923273
ethyl 2-[(2-carbamoylphenyl)methylamino]acetate
CID 60812400
ethyl 2-[(3-aminophenyl)methylamino]acetate
CID 22569795
ethyl 2-[(5-fluoro-2-methoxyphenyl)methylamino]acetate
CID 115257355
ethyl 2-[[2-amino-5-[N-[2-(cyclohexylmethylamino)-2-oxoethoxy]-C-(4-methylphenyl)carbonimidoyl]phenyl]methylamino]acetate
CID 54363337
methyl 5-[[(2-ethoxy-2-oxoethyl)amino]methyl]furan-2-carboxylate
CID 60810799
2-[(benzylamino)methyl]-4-methylaniline
CID 12628937

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate?
The IUPAC name of ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate (CID 86217931) is ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate.
What is the SMILES notation for ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate?
The canonical SMILES for ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate is CCOC(=O)CNCc1cc(C)ccc1N.
What is the InChIKey of ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate?
The InChIKey is PNZZRPRMJAJXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-3-16-12(15)8-14-7-10-6-9(2)4-5-11(10)13/h4-6,14H,3,7-8,13H2,1-2H3.
What are the key properties of ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate?
ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate has a molecular weight of 222.29 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-amino-5-methylphenyl)methylamino]acetate is sourced from PubChem (CID 86217931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).