2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile

C17H23ClN2 — CID 62977935

IUPAC2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile
SMILESCC(c1cccc(Cl)c1)N(C)C1CCCCCC1C#N
InChIInChI=1S/C17H23ClN2/c1-13(14-8-6-9-16(18)11-14)20(2)17-10-5-3-4-7-15(17)12-19/h6,8-9,11,13,15,17H,3-5,7,10H2,1-2H3
InChIKeyJFKXAGZZUPAWIN-UHFFFAOYSA-N
MW290.84 g/mol
LogP4.81
Rot. Bonds3

About 2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile

2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile (PubChem CID 62977935) has the molecular formula C17H23ClN2 and a molecular weight of 290.84 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile
PubChem CID62977935
Molecular FormulaC17H23ClN2
Molecular Weight290.84 g/mol
Exact Mass290.15
IUPAC Name2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile
SMILESCC(c1cccc(Cl)c1)N(C)C1CCCCCC1C#N
InChIInChI=1S/C17H23ClN2/c1-13(14-8-6-9-16(18)11-14)20(2)17-10-5-3-4-7-15(17)12-19/h6,8-9,11,13,15,17H,3-5,7,10H2,1-2H3
InChIKeyJFKXAGZZUPAWIN-UHFFFAOYSA-N
XLogP4.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.84
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[1-(3-chlorophenyl)ethyl-methylamino]cyclohexan-1-ol
CID 62980621
N-[1-(3-chlorophenyl)ethyl]-N-methyl-2-[(propan-2-ylamino)methyl]cyclobutan-1-amine
CID 80998947
2-[1-(2-fluorophenyl)ethyl-methylamino]cyclopentane-1-carbonitrile
CID 62978455
1-N-[1-(3-chlorophenyl)ethyl]-1-N-methylcyclohexane-1,3-diamine
CID 79467961
N-[1-(3-chlorophenyl)ethyl]-N-methylazetidin-3-amine
CID 62979516
3-N-[1-(3-chlorophenyl)ethyl]-3-N-methyl-1,1-dioxothiolane-3,4-diamine
CID 62979514
2-[1-(3-chlorophenyl)propylamino]cyclopentane-1-carbonitrile
CID 55151786
N'-[1-(3-chlorophenyl)ethyl]-N-(cyclohexylmethyl)-N'-methylethane-1,2-diamine
CID 63503142
N-[1-(3-chlorophenyl)ethyl]-1-cyano-N-methylcyclopropane-1-carboxamide
CID 80592438
3-bromo-5-[1-(3-chlorophenyl)ethyl-methylamino]benzonitrile
CID 102816302
1-(3-chlorophenyl)-N-cycloheptyl-N-methylethane-1,2-diamine
CID 43613871
2-(3-chloroanilino)cycloheptane-1-carbonitrile
CID 62743508

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile (CID 62977935) is 2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile is CC(c1cccc(Cl)c1)N(C)C1CCCCCC1C#N.
What is the InChIKey of 2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile?
The InChIKey is JFKXAGZZUPAWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2/c1-13(14-8-6-9-16(18)11-14)20(2)17-10-5-3-4-7-15(17)12-19/h6,8-9,11,13,15,17H,3-5,7,10H2,1-2H3.
What are the key properties of 2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile?
2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile has a molecular weight of 290.84 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)ethyl-methylamino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 62977935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).