3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile

C14H17ClN2O2 — CID 63223438

IUPAC3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
SMILESCOc1ccc(C(=O)CN(C)C(C)CC#N)cc1Cl
InChIInChI=1S/C14H17ClN2O2/c1-10(6-7-16)17(2)9-13(18)11-4-5-14(19-3)12(15)8-11/h4-5,8,10H,6,9H2,1-3H3
InChIKeyXRXSZUPWDZSBTM-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.77
Rot. Bonds6

About 3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile

3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile (PubChem CID 63223438) has the molecular formula C14H17ClN2O2 and a molecular weight of 280.76 g/mol. Its IUPAC name is 3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile.

Molecular Properties

Compound Name3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
PubChem CID63223438
Molecular FormulaC14H17ClN2O2
Molecular Weight280.76 g/mol
Exact Mass280.10
IUPAC Name3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
SMILESCOc1ccc(C(=O)CN(C)C(C)CC#N)cc1Cl
InChIInChI=1S/C14H17ClN2O2/c1-10(6-7-16)17(2)9-13(18)11-4-5-14(19-3)12(15)8-11/h4-5,8,10H,6,9H2,1-3H3
InChIKeyXRXSZUPWDZSBTM-UHFFFAOYSA-N
XLogP2.77
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(4-hydroxyphenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223481
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-methylamino]butanenitrile
CID 63223172
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
2-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]acetamide
CID 62052942
1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
CID 114873991
3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]-N,2-dimethylpropanamide
CID 106916621
2-[bis(2-hydroxyethyl)amino]-1-(3-chloro-4-methoxyphenyl)ethanone
CID 62051250
1-(3-fluoro-4-methoxyphenyl)-2-[1-methoxypropan-2-yl(methyl)amino]ethanone
CID 61452057
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-3-(dimethylamino)prop-2-yn-1-one
CID 116825445
4-bromo-3-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 81005730
2-[1-cyanopropan-2-yl(methyl)amino]-N-(2-methoxyphenyl)acetamide
CID 55175904

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile?
The IUPAC name of 3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile (CID 63223438) is 3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile.
What is the SMILES notation for 3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile?
The canonical SMILES for 3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile is COc1ccc(C(=O)CN(C)C(C)CC#N)cc1Cl.
What is the InChIKey of 3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile?
The InChIKey is XRXSZUPWDZSBTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O2/c1-10(6-7-16)17(2)9-13(18)11-4-5-14(19-3)12(15)8-11/h4-5,8,10H,6,9H2,1-3H3.
What are the key properties of 3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile?
3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile has a molecular weight of 280.76 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]-methylamino]butanenitrile is sourced from PubChem (CID 63223438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).