methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate

C16H25NO3 — CID 62109331

IUPACmethyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate
SMILESCOC(=O)C(NCCOCCC(C)C)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-13(2)9-11-20-12-10-17-15(16(18)19-3)14-7-5-4-6-8-14/h4-8,13,15,17H,9-12H2,1-3H3
InChIKeyATDIYGMBNIMJMI-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.55
Rot. Bonds9

About methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate

methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate (PubChem CID 62109331) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate
PubChem CID62109331
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate
SMILESCOC(=O)C(NCCOCCC(C)C)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-13(2)9-11-20-12-10-17-15(16(18)19-3)14-7-5-4-6-8-14/h4-8,13,15,17H,9-12H2,1-3H3
InChIKeyATDIYGMBNIMJMI-UHFFFAOYSA-N
XLogP2.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-methylbutoxy)ethyl]-1-phenylethanamine
CID 61483773
methyl 2-(3-ethoxypropylamino)-2-phenylacetate
CID 60647695
3-methylbutyl (2R)-2-[2-(diethylamino)ethylamino]-2-phenylacetate
CID 51590030
methyl (2S)-2-[(3-oxo-3-phenylpropyl)amino]-2-phenylacetate
CID 11770950
methyl 2-[2-(tert-butylamino)ethylamino]-2-phenylacetate
CID 107445566
3-[(2-methoxy-2-oxo-1-phenylethyl)amino]-2-methylpropanoic acid
CID 62110684
methyl 2-(4-methylsulfanylbutylamino)-2-phenylacetate
CID 103087976
methyl 2-(benzylamino)-2-phenylacetate;hydrochloride
CID 12677532
methyl 2-(2-tert-butylsulfonylethylamino)-2-phenylacetate
CID 106723580
methyl 2-[(3-cyano-3-methylbutyl)amino]-2-phenylacetate
CID 65248418
ethyl 2-[3-(2-methylpropoxy)propylamino]-2-phenylacetate
CID 103950593
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate?
The IUPAC name of methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate (CID 62109331) is methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate.
What is the SMILES notation for methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate?
The canonical SMILES for methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate is COC(=O)C(NCCOCCC(C)C)c1ccccc1.
What is the InChIKey of methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate?
The InChIKey is ATDIYGMBNIMJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-13(2)9-11-20-12-10-17-15(16(18)19-3)14-7-5-4-6-8-14/h4-8,13,15,17H,9-12H2,1-3H3.
What are the key properties of methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate?
methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate has a molecular weight of 279.38 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(3-methylbutoxy)ethylamino]-2-phenylacetate is sourced from PubChem (CID 62109331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).