1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile

C13H15ClN2O — CID 116957991

IUPAC1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
SMILESCNC(c1cc(Cl)ccc1OC)C1(C#N)CC1
InChIInChI=1S/C13H15ClN2O/c1-16-12(13(8-15)5-6-13)10-7-9(14)3-4-11(10)17-2/h3-4,7,12,16H,5-6H2,1-2H3
InChIKeyYSKYUNGWCWEWMB-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.91
Rot. Bonds4

About 1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile

1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile (PubChem CID 116957991) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
PubChem CID116957991
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
SMILESCNC(c1cc(Cl)ccc1OC)C1(C#N)CC1
InChIInChI=1S/C13H15ClN2O/c1-16-12(13(8-15)5-6-13)10-7-9(14)3-4-11(10)17-2/h3-4,7,12,16H,5-6H2,1-2H3
InChIKeyYSKYUNGWCWEWMB-UHFFFAOYSA-N
XLogP2.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,4-dimethoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958008
1-(5-chloro-2-methoxyphenyl)-1-(1-methoxycyclohexyl)-N-methylmethanamine
CID 116762928
1-(5-chloro-2-methoxyphenyl)-1-(1-methoxy-4-methylcyclohexyl)-N-methylmethanamine
CID 116766450
1-(5-chloro-2-methoxyphenyl)-N,N'-dimethylmethanediamine
CID 116954303
1-[(2,4-difluorophenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958028
1-[(2-chloro-5-fluoro-4-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958109
1-[(3,4-dichlorophenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958075
1-[(4-ethoxy-3-methylphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile
CID 116958024
1-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)-N-methylmethanamine
CID 43481413
2-(5-chloro-2-methoxyphenyl)-4-methylpentanenitrile
CID 82083990
2-(5-chloro-2-methoxyphenyl)-2-(methylamino)ethanethiol
CID 116830604
1-(5-chloro-2-methoxyphenyl)-1-N-methylbutane-1,3-diamine
CID 116948837

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile (CID 116957991) is 1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile is CNC(c1cc(Cl)ccc1OC)C1(C#N)CC1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile?
The InChIKey is YSKYUNGWCWEWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-16-12(13(8-15)5-6-13)10-7-9(14)3-4-11(10)17-2/h3-4,7,12,16H,5-6H2,1-2H3.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile?
1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile has a molecular weight of 250.73 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)-(methylamino)methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 116957991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).