2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile

C15H27N3 — CID 63622301

IUPAC2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile
SMILESCC1CCCN(CCC(C)(C#N)NC2CC2)CC1
InChIInChI=1S/C15H27N3/c1-13-4-3-9-18(10-7-13)11-8-15(2,12-16)17-14-5-6-14/h13-14,17H,3-11H2,1-2H3
InChIKeyUVTQHBSLSRQEPF-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.53
Rot. Bonds5

About 2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile

2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile (PubChem CID 63622301) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile
PubChem CID63622301
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile
SMILESCC1CCCN(CCC(C)(C#N)NC2CC2)CC1
InChIInChI=1S/C15H27N3/c1-13-4-3-9-18(10-7-13)11-8-15(2,12-16)17-14-5-6-14/h13-14,17H,3-11H2,1-2H3
InChIKeyUVTQHBSLSRQEPF-UHFFFAOYSA-N
XLogP2.53
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile (CID 63622301) is 2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile is CC1CCCN(CCC(C)(C#N)NC2CC2)CC1.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile?
The InChIKey is UVTQHBSLSRQEPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-13-4-3-9-18(10-7-13)11-8-15(2,12-16)17-14-5-6-14/h13-14,17H,3-11H2,1-2H3.
What are the key properties of 2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile?
2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile has a molecular weight of 249.40 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-4-(4-methylazepan-1-yl)butanenitrile is sourced from PubChem (CID 63622301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).