4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile

C13H25N3 — CID 107173206

IUPAC4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile
SMILESCN(CCC(C)(C)C#N)C1CCCNCC1
InChIInChI=1S/C13H25N3/c1-13(2,11-14)7-10-16(3)12-5-4-8-15-9-6-12/h12,15H,4-10H2,1-3H3
InChIKeyUVFODWGMIAPBHJ-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.00
Rot. Bonds4

About 4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile

4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile (PubChem CID 107173206) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile
PubChem CID107173206
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile
SMILESCN(CCC(C)(C)C#N)C1CCCNCC1
InChIInChI=1S/C13H25N3/c1-13(2,11-14)7-10-16(3)12-5-4-8-15-9-6-12/h12,15H,4-10H2,1-3H3
InChIKeyUVFODWGMIAPBHJ-UHFFFAOYSA-N
XLogP2.00
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-N-(3-methylbut-3-enyl)azepan-4-amine
CID 107173356
N,N'-dimethyl-N,N'-di(piperidin-4-yl)ethane-1,2-diamine;tetrahydrochloride
CID 18770418
N-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]azepan-4-amine
CID 107173387
6-[2-[cyclopentyl(methyl)amino]ethylamino]-2,2-dimethylhexanenitrile
CID 106709324
2,2-dimethyl-4-[methyl(oxolan-3-yl)amino]butanenitrile
CID 115773014
4-[cyclopentyl(ethyl)amino]-2,2-dimethylbutanenitrile
CID 65251709
N-methyl-N-(3,3,3-trifluoropropyl)piperidin-4-amine
CID 64567145
2-[2-[azepan-4-yl(methyl)amino]ethoxy]ethanol
CID 107173264
2,2-dimethyl-6-[methyl(oxan-4-yl)amino]hexanenitrile
CID 106709849
N-methyl-N-(2-phenylethyl)azepan-4-amine
CID 65486182
2,2-dimethyl-5-[methyl(piperidin-3-ylmethyl)amino]pentanenitrile
CID 106636578
3-[azepan-4-yl(methyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 107173279

Frequently Asked Questions

What is the IUPAC name of 4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile?
The IUPAC name of 4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile (CID 107173206) is 4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile is CN(CCC(C)(C)C#N)C1CCCNCC1.
What is the InChIKey of 4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile?
The InChIKey is UVFODWGMIAPBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-13(2,11-14)7-10-16(3)12-5-4-8-15-9-6-12/h12,15H,4-10H2,1-3H3.
What are the key properties of 4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile?
4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile has a molecular weight of 223.36 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[azepan-4-yl(methyl)amino]-2,2-dimethylbutanenitrile is sourced from PubChem (CID 107173206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).