methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate

C15H20N2O2 — CID 62778555

IUPACmethyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(CC#N)c1ccccc1
InChIInChI=1S/C15H20N2O2/c1-17(12-6-9-15(18)19-2)14(10-11-16)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10,12H2,1-2H3
InChIKeyMRAGRQHFHABFIK-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.53
Rot. Bonds7

About methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate

methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate (PubChem CID 62778555) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate
PubChem CID62778555
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Namemethyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(CC#N)c1ccccc1
InChIInChI=1S/C15H20N2O2/c1-17(12-6-9-15(18)19-2)14(10-11-16)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10,12H2,1-2H3
InChIKeyMRAGRQHFHABFIK-UHFFFAOYSA-N
XLogP2.53
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-methoxyethyl(methyl)amino]-3-phenylpropanenitrile
CID 62778735
3-[3-hydroxybutyl(methyl)amino]-3-phenylpropanenitrile
CID 113499592
2-[(2-cyano-1-phenylethyl)-methylamino]-N-(2-methoxyethyl)acetamide
CID 62778905
methyl 5,5-diphenylpentanoate
CID 10923549
methyl (5S)-5-hydroxy-5-phenylpentanoate
CID 25209922
methyl 4-[methyl(2-phenylsulfanylethyl)amino]butanoate
CID 62013452
3-(dibutylamino)-3-phenylpropanenitrile
CID 62779901
methyl 8-hydroxy-8-phenyloctanoate
CID 139616789
2-[2-[[(4-methoxy-4-oxobutyl)-methylamino]methyl]phenyl]acetic acid
CID 115463313
3-(dipropylamino)-3-phenylpropanenitrile
CID 55117965
methyl 3-[1-cyanobutan-2-yl(methyl)amino]propanoate
CID 62013597
methyl 8-methoxy-8-phenyloctanoate
CID 170851952

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate?
The IUPAC name of methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate (CID 62778555) is methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate.
What is the SMILES notation for methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate?
The canonical SMILES for methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate is COC(=O)CCCN(C)C(CC#N)c1ccccc1.
What is the InChIKey of methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate?
The InChIKey is MRAGRQHFHABFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-17(12-6-9-15(18)19-2)14(10-11-16)13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-10,12H2,1-2H3.
What are the key properties of methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate?
methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate has a molecular weight of 260.34 g/mol, XLogP of 2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-cyano-1-phenylethyl)-methylamino]butanoate is sourced from PubChem (CID 62778555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).