2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile

C17H24N2O — CID 61420333

IUPAC2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile
SMILESCOc1ccc(CN(C)C2CCCCCC2C#N)cc1
InChIInChI=1S/C17H24N2O/c1-19(13-14-8-10-16(20-2)11-9-14)17-7-5-3-4-6-15(17)12-18/h8-11,15,17H,3-7,13H2,1-2H3
InChIKeyMPPBUWRMRZDMLX-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.60
Rot. Bonds4

About 2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile

2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile (PubChem CID 61420333) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile
PubChem CID61420333
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile
SMILESCOc1ccc(CN(C)C2CCCCCC2C#N)cc1
InChIInChI=1S/C17H24N2O/c1-19(13-14-8-10-16(20-2)11-9-14)17-7-5-3-4-6-15(17)12-18/h8-11,15,17H,3-7,13H2,1-2H3
InChIKeyMPPBUWRMRZDMLX-UHFFFAOYSA-N
XLogP3.60
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl-methylamino]cyclohexane-1-carbonitrile
CID 61412971
2-[furan-3-ylmethyl(methyl)amino]cycloheptane-1-carbonitrile
CID 61422186
2-(4-methoxyphenyl)cycloheptane-1-carbonitrile
CID 82242717
2-(4-methoxyanilino)cycloheptane-1-carbonitrile
CID 55114320
N-ethyl-N-[(4-methoxyphenyl)methyl]cyclohexanamine
CID 112818440
4-ethyl-2-N-[(4-methoxyphenyl)methyl]-2-N-methylcyclohexane-1,2-diamine
CID 61420139
2-(dimethylamino)cycloheptane-1-carbonitrile
CID 43291764
2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile
CID 64691796
N-cycloheptyl-N'-[(4-methoxyphenyl)methyl]-N'-methylethane-1,2-diamine
CID 62575486
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]cyclopentane-1-carbonitrile
CID 55137173
N-[(4-methoxyphenyl)methyl]cycloheptanamine
CID 784052
N-[(4-methoxyphenyl)methyl]-N-propan-2-ylcyclopentanamine
CID 138519134

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile (CID 61420333) is 2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile is COc1ccc(CN(C)C2CCCCCC2C#N)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile?
The InChIKey is MPPBUWRMRZDMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-19(13-14-8-10-16(20-2)11-9-14)17-7-5-3-4-6-15(17)12-18/h8-11,15,17H,3-7,13H2,1-2H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile?
2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile has a molecular weight of 272.39 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-methylamino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 61420333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).