3-(tert-butylamino)-1-methylazepane-3-carbonitrile

C12H23N3 — CID 22972975

IUPAC3-(tert-butylamino)-1-methylazepane-3-carbonitrile
SMILESCN1CCCCC(C#N)(NC(C)(C)C)C1
InChIInChI=1S/C12H23N3/c1-11(2,3)14-12(9-13)7-5-6-8-15(4)10-12/h14H,5-8,10H2,1-4H3
InChIKeyHDJIFPXGBMSJOQ-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.75
Rot. Bonds1

About 3-(tert-butylamino)-1-methylazepane-3-carbonitrile

3-(tert-butylamino)-1-methylazepane-3-carbonitrile (PubChem CID 22972975) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 3-(tert-butylamino)-1-methylazepane-3-carbonitrile.

Molecular Properties

Compound Name3-(tert-butylamino)-1-methylazepane-3-carbonitrile
PubChem CID22972975
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name3-(tert-butylamino)-1-methylazepane-3-carbonitrile
SMILESCN1CCCCC(C#N)(NC(C)(C)C)C1
InChIInChI=1S/C12H23N3/c1-11(2,3)14-12(9-13)7-5-6-8-15(4)10-12/h14H,5-8,10H2,1-4H3
InChIKeyHDJIFPXGBMSJOQ-UHFFFAOYSA-N
XLogP1.75
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-Diazepan-1-yl)-6,6,6-trifluoro-2-methylhexanenitrile
CID 113533899
3-(Tert-butylamino)-1-methylpiperidine-3-carbonitrile
CID 22972976
4-(Tert-butylamino)-1-methylazepane-4-carbonitrile
CID 22972978
1-Methyl-4-(methylamino)azepane-4-carbonitrile
CID 65074999
4-Amino-1-propylazepane-4-carbonitrile
CID 65075883
3-Amino-1-propylazepane-3-carbonitrile
CID 69749050
1,3-Dimethylazepan-3-amine
CID 83479174
N,N,3-Trimethylazepan-3-amine
CID 130118359
2-(4-Amino-1-propan-2-ylazepan-4-yl)acetonitrile
CID 131375916
3-Amino-1-methylazepane-3-carbonitrile
CID 131563627
4-(1-Methyl-1,4-diazepan-2-yl)butanenitrile
CID 141318234
Ethane;1-methyl-4-(methylamino)azepane-4-carbonitrile
CID 142123409

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-1-methylazepane-3-carbonitrile?
The IUPAC name of 3-(tert-butylamino)-1-methylazepane-3-carbonitrile (CID 22972975) is 3-(tert-butylamino)-1-methylazepane-3-carbonitrile.
What is the SMILES notation for 3-(tert-butylamino)-1-methylazepane-3-carbonitrile?
The canonical SMILES for 3-(tert-butylamino)-1-methylazepane-3-carbonitrile is CN1CCCCC(C#N)(NC(C)(C)C)C1.
What is the InChIKey of 3-(tert-butylamino)-1-methylazepane-3-carbonitrile?
The InChIKey is HDJIFPXGBMSJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-11(2,3)14-12(9-13)7-5-6-8-15(4)10-12/h14H,5-8,10H2,1-4H3.
What are the key properties of 3-(tert-butylamino)-1-methylazepane-3-carbonitrile?
3-(tert-butylamino)-1-methylazepane-3-carbonitrile has a molecular weight of 209.34 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-1-methylazepane-3-carbonitrile is sourced from PubChem (CID 22972975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).