3-[(1-methylcycloheptyl)methylamino]butanenitrile

C13H24N2 — CID 115909164

IUPAC3-[(1-methylcycloheptyl)methylamino]butanenitrile
SMILESCC(CC#N)NCC1(C)CCCCCC1
InChIInChI=1S/C13H24N2/c1-12(7-10-14)15-11-13(2)8-5-3-4-6-9-13/h12,15H,3-9,11H2,1-2H3
InChIKeyGRKWIPPHWARYEI-UHFFFAOYSA-N
MW208.35 g/mol
LogP3.24
Rot. Bonds4

About 3-[(1-methylcycloheptyl)methylamino]butanenitrile

3-[(1-methylcycloheptyl)methylamino]butanenitrile (PubChem CID 115909164) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 3-[(1-methylcycloheptyl)methylamino]butanenitrile.

Molecular Properties

Compound Name3-[(1-methylcycloheptyl)methylamino]butanenitrile
PubChem CID115909164
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC Name3-[(1-methylcycloheptyl)methylamino]butanenitrile
SMILESCC(CC#N)NCC1(C)CCCCCC1
InChIInChI=1S/C13H24N2/c1-12(7-10-14)15-11-13(2)8-5-3-4-6-9-13/h12,15H,3-9,11H2,1-2H3
InChIKeyGRKWIPPHWARYEI-UHFFFAOYSA-N
XLogP3.24
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-Dimethyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
CID 65088497
4-Tert-butyl-1-(2,2,2-trifluoroethylamino)cycloheptane-1-carbonitrile
CID 65094608
2-(4,4,4-Trifluorobutan-2-ylamino)cycloheptane-1-carbonitrile
CID 114130593
2-(2-Fluoroethylamino)cycloheptane-1-carbonitrile
CID 130504029
2-(Tert-butylamino)-3-cycloheptylpropanenitrile
CID 20825423
2-(Tert-butylamino)-5,5-dimethylhexanenitrile
CID 20825473
2-(Tert-butylamino)-5-cycloheptylpentanenitrile
CID 20825474
3-Methyl-8-azabicyclo[3.2.1]octane-3-carbonitrile
CID 21336530
1-(Methylamino)cycloheptanecarbonitrile
CID 33787827
1-Cyclopropylamino-cycloheptanecarbonitrile
CID 43151664
3-Hexyl-3-methyl-2-(methylamino)nonanenitrile
CID 54079677
4,4-dimethyl-N-propan-2-ylcycloheptan-1-amine
CID 65082286

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylcycloheptyl)methylamino]butanenitrile?
The IUPAC name of 3-[(1-methylcycloheptyl)methylamino]butanenitrile (CID 115909164) is 3-[(1-methylcycloheptyl)methylamino]butanenitrile.
What is the SMILES notation for 3-[(1-methylcycloheptyl)methylamino]butanenitrile?
The canonical SMILES for 3-[(1-methylcycloheptyl)methylamino]butanenitrile is CC(CC#N)NCC1(C)CCCCCC1.
What is the InChIKey of 3-[(1-methylcycloheptyl)methylamino]butanenitrile?
The InChIKey is GRKWIPPHWARYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2/c1-12(7-10-14)15-11-13(2)8-5-3-4-6-9-13/h12,15H,3-9,11H2,1-2H3.
What are the key properties of 3-[(1-methylcycloheptyl)methylamino]butanenitrile?
3-[(1-methylcycloheptyl)methylamino]butanenitrile has a molecular weight of 208.35 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylcycloheptyl)methylamino]butanenitrile is sourced from PubChem (CID 115909164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).