ethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate

C14H23N3O2 — CID 10801656

IUPACethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)Cc1c(CC)ccc(N)c1N
InChIInChI=1S/C14H23N3O2/c1-4-10-6-7-12(15)14(16)11(10)8-17(3)9-13(18)19-5-2/h6-7H,4-5,8-9,15-16H2,1-3H3
InChIKeySSDFSVHNXMQRAO-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.41
Rot. Bonds6

About ethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate

ethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate (PubChem CID 10801656) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is ethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate
PubChem CID10801656
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Nameethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate
SMILESCCOC(=O)CN(C)Cc1c(CC)ccc(N)c1N
InChIInChI=1S/C14H23N3O2/c1-4-10-6-7-12(15)14(16)11(10)8-17(3)9-13(18)19-5-2/h6-7H,4-5,8-9,15-16H2,1-3H3
InChIKeySSDFSVHNXMQRAO-UHFFFAOYSA-N
XLogP1.41
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate?
The IUPAC name of ethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate (CID 10801656) is ethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate.
What is the SMILES notation for ethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate?
The canonical SMILES for ethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate is CCOC(=O)CN(C)Cc1c(CC)ccc(N)c1N.
What is the InChIKey of ethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate?
The InChIKey is SSDFSVHNXMQRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-4-10-6-7-12(15)14(16)11(10)8-17(3)9-13(18)19-5-2/h6-7H,4-5,8-9,15-16H2,1-3H3.
What are the key properties of ethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate?
ethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate has a molecular weight of 265.36 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2,3-diamino-6-ethylphenyl)methyl-methylamino]acetate is sourced from PubChem (CID 10801656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).