methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate

C13H16N2O3 — CID 60781956

IUPACmethyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccc(OCC#N)cc1
InChIInChI=1S/C13H16N2O3/c1-10(13(16)17-2)15-9-11-3-5-12(6-4-11)18-8-7-14/h3-6,10,15H,8-9H2,1-2H3
InChIKeyLRWPJFITWIIQPR-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.24
Rot. Bonds6

About methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate

methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate (PubChem CID 60781956) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate
PubChem CID60781956
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Namemethyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate
SMILESCOC(=O)C(C)NCc1ccc(OCC#N)cc1
InChIInChI=1S/C13H16N2O3/c1-10(13(16)17-2)15-9-11-3-5-12(6-4-11)18-8-7-14/h3-6,10,15H,8-9H2,1-2H3
InChIKeyLRWPJFITWIIQPR-UHFFFAOYSA-N
XLogP1.24
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(4-methoxyphenyl)methylamino]propanoate
CID 60780821
2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 43776316
methyl 2-[(4-propan-2-yloxyphenyl)methylamino]propanoate
CID 60781966
methyl (2S)-2-[(4-pentoxyphenyl)methylamino]propanoate
CID 43723511
methyl 2-[(4-methylphenyl)methylamino]propanoate
CID 19362169
2-[[4-(cyanomethoxy)phenyl]methylamino]-N,4-dimethylpentanamide
CID 43792120
methyl 2-[(4-carbamoylphenyl)methylamino]propanoate
CID 60781943
2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 63011584
methyl 2-[(2-cyano-4-pyridinyl)methylamino]propanoate
CID 63880745
methyl 2-(naphthalen-2-ylmethylamino)propanoate
CID 60691147
(2S)-2-[[4-(2-amino-2-oxoethoxy)phenyl]methylamino]propanamide
CID 39756608
ethane;methyl 2-(benzylamino)propanoate
CID 91349755

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate?
The IUPAC name of methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate (CID 60781956) is methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate.
What is the SMILES notation for methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate?
The canonical SMILES for methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate is COC(=O)C(C)NCc1ccc(OCC#N)cc1.
What is the InChIKey of methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate?
The InChIKey is LRWPJFITWIIQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-10(13(16)17-2)15-9-11-3-5-12(6-4-11)18-8-7-14/h3-6,10,15H,8-9H2,1-2H3.
What are the key properties of methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate?
methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate has a molecular weight of 248.28 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate is sourced from PubChem (CID 60781956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).