2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile

C16H31N3 — CID 64728336

IUPAC2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)N1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31N3/c1-13(11-16(5,18)12-17)19-9-6-7-14(8-10-19)15(2,3)4/h13-14H,6-11,18H2,1-5H3
InChIKeyKJCHWKBHCGPCMI-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.15
Rot. Bonds3

About 2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile

2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile (PubChem CID 64728336) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile.

Molecular Properties

Compound Name2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile
PubChem CID64728336
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile
SMILESCC(CC(C)(N)C#N)N1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C16H31N3/c1-13(11-16(5,18)12-17)19-9-6-7-14(8-10-19)15(2,3)4/h13-14H,6-11,18H2,1-5H3
InChIKeyKJCHWKBHCGPCMI-UHFFFAOYSA-N
XLogP3.15
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile?
The IUPAC name of 2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile (CID 64728336) is 2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile.
What is the SMILES notation for 2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile?
The canonical SMILES for 2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile is CC(CC(C)(N)C#N)N1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile?
The InChIKey is KJCHWKBHCGPCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-13(11-16(5,18)12-17)19-9-6-7-14(8-10-19)15(2,3)4/h13-14H,6-11,18H2,1-5H3.
What are the key properties of 2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile?
2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile has a molecular weight of 265.44 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-tert-butylazepan-1-yl)-2-methylpentanenitrile is sourced from PubChem (CID 64728336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).