1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile

C18H31N3 — CID 79628418

IUPAC1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile
SMILESCC1(C)CCCN(C2CCCC(C#N)(NC3CC3)C2)CC1
InChIInChI=1S/C18H31N3/c1-17(2)8-4-11-21(12-10-17)16-5-3-9-18(13-16,14-19)20-15-6-7-15/h15-16,20H,3-13H2,1-2H3
InChIKeyTUXYBRKYNAGKNM-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.46
Rot. Bonds3

About 1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile

1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile (PubChem CID 79628418) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile
PubChem CID79628418
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile
SMILESCC1(C)CCCN(C2CCCC(C#N)(NC3CC3)C2)CC1
InChIInChI=1S/C18H31N3/c1-17(2)8-4-11-21(12-10-17)16-5-3-9-18(13-16,14-19)20-15-6-7-15/h15-16,20H,3-13H2,1-2H3
InChIKeyTUXYBRKYNAGKNM-UHFFFAOYSA-N
XLogP3.46
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopropylamino)-3-(3,3-dimethylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 79625967
1-(cyclopropylamino)-3-(4-propan-2-ylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79626679
1-(cyclopropylamino)-3-piperidin-1-ylcyclopentane-1-carbonitrile
CID 79639135
1-(cyclopropylamino)-3-(3,3,4-trimethylpiperazin-1-yl)cyclohexane-1-carbonitrile
CID 79627045
3-(4,4-dimethylazepan-1-yl)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 79639514
1-(cyclopropylamino)-3-(2,4-dimethylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 79625352
3-(2-azabicyclo[2.2.1]heptan-2-yl)-1-(cyclopropylamino)cyclohexane-1-carbonitrile
CID 79626027
1-(cyclopropylamino)-3-(3,4,5-trimethylpyrazol-1-yl)cyclohexane-1-carbonitrile
CID 79625076
1-(cyclopropylamino)-3-(4-propan-2-ylpiperazin-1-yl)cyclopentane-1-carbonitrile
CID 79639574
1-(cyclopropylamino)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)cyclohexane-1-carbonitrile
CID 79625010
1-(cyclopropylamino)-3-(3,4-dimethoxypyrrolidin-1-yl)cyclopentane-1-carbonitrile
CID 103537863
1-(cyclopropylamino)-3-[3-(trifluoromethyl)piperidin-1-yl]cyclopentane-1-carbonitrile
CID 79639239

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile (CID 79628418) is 1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile is CC1(C)CCCN(C2CCCC(C#N)(NC3CC3)C2)CC1.
What is the InChIKey of 1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile?
The InChIKey is TUXYBRKYNAGKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-17(2)8-4-11-21(12-10-17)16-5-3-9-18(13-16,14-19)20-15-6-7-15/h15-16,20H,3-13H2,1-2H3.
What are the key properties of 1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile?
1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile has a molecular weight of 289.47 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylamino)-3-(4,4-dimethylazepan-1-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 79628418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).