methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate

C16H22N2O3 — CID 60781566

IUPACmethyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C)c1ccc(OCC#N)cc1)C(C)C
InChIInChI=1S/C16H22N2O3/c1-11(2)15(16(19)20-4)18-12(3)13-5-7-14(8-6-13)21-10-9-17/h5-8,11-12,15,18H,10H2,1-4H3
InChIKeyRESUTAQZSZXQEZ-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.44
Rot. Bonds7

About methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate

methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate (PubChem CID 60781566) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate
PubChem CID60781566
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namemethyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(C)c1ccc(OCC#N)cc1)C(C)C
InChIInChI=1S/C16H22N2O3/c1-11(2)15(16(19)20-4)18-12(3)13-5-7-14(8-6-13)21-10-9-17/h5-8,11-12,15,18H,10H2,1-4H3
InChIKeyRESUTAQZSZXQEZ-UHFFFAOYSA-N
XLogP2.44
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
methyl 2-[1-(4-hydroxyphenyl)ethylamino]-3-methylbutanoate
CID 43383228
2-[4-[1-(1-methylsulfonylpropan-2-ylamino)ethyl]phenoxy]acetonitrile
CID 64630998
2-[4-[1-[(1-ethoxy-3-methylbutan-2-yl)amino]ethyl]phenoxy]acetonitrile
CID 103271698
methyl (2S)-3-methyl-2-(1-phenylethylamino)butanoate
CID 43386362
2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81395331
2-[4-[1-[1-(1H-pyrazol-4-yl)ethylamino]ethyl]phenoxy]acetonitrile
CID 103922081
2-[4-[1-(1-cyclopropylethylamino)ethyl]phenoxy]acetonitrile
CID 43776527
methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate
CID 60781956
4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid
CID 60782816
methyl (2S)-2-[1-(3,4-dimethoxyphenyl)ethylamino]-3-methylbutanoate
CID 43452132
2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate (CID 60781566) is methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate is COC(=O)C(NC(C)c1ccc(OCC#N)cc1)C(C)C.
What is the InChIKey of methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate?
The InChIKey is RESUTAQZSZXQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-11(2)15(16(19)20-4)18-12(3)13-5-7-14(8-6-13)21-10-9-17/h5-8,11-12,15,18H,10H2,1-4H3.
What are the key properties of methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate?
methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate has a molecular weight of 290.36 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-(cyanomethoxy)phenyl]ethylamino]-3-methylbutanoate is sourced from PubChem (CID 60781566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).