2-(4-amino-1-methylazepan-4-yl)acetonitrile

C9H17N3 — CID 131306311

IUPAC2-(4-amino-1-methylazepan-4-yl)acetonitrile
SMILESCN1CCCC(N)(CC#N)CC1
InChIInChI=1S/C9H17N3/c1-12-7-2-3-9(11,4-6-10)5-8-12/h2-5,7-8,11H2,1H3
InChIKeyPOOYGOXZGLONJC-UHFFFAOYSA-N
MW167.26 g/mol
LogP0.71
Rot. Bonds1

About 2-(4-amino-1-methylazepan-4-yl)acetonitrile

2-(4-amino-1-methylazepan-4-yl)acetonitrile (PubChem CID 131306311) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 2-(4-amino-1-methylazepan-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-amino-1-methylazepan-4-yl)acetonitrile
PubChem CID131306311
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name2-(4-amino-1-methylazepan-4-yl)acetonitrile
SMILESCN1CCCC(N)(CC#N)CC1
InChIInChI=1S/C9H17N3/c1-12-7-2-3-9(11,4-6-10)5-8-12/h2-5,7-8,11H2,1H3
InChIKeyPOOYGOXZGLONJC-UHFFFAOYSA-N
XLogP0.71
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1-methylazepan-4-yl)acetonitrile?
The IUPAC name of 2-(4-amino-1-methylazepan-4-yl)acetonitrile (CID 131306311) is 2-(4-amino-1-methylazepan-4-yl)acetonitrile.
What is the SMILES notation for 2-(4-amino-1-methylazepan-4-yl)acetonitrile?
The canonical SMILES for 2-(4-amino-1-methylazepan-4-yl)acetonitrile is CN1CCCC(N)(CC#N)CC1.
What is the InChIKey of 2-(4-amino-1-methylazepan-4-yl)acetonitrile?
The InChIKey is POOYGOXZGLONJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3/c1-12-7-2-3-9(11,4-6-10)5-8-12/h2-5,7-8,11H2,1H3.
What are the key properties of 2-(4-amino-1-methylazepan-4-yl)acetonitrile?
2-(4-amino-1-methylazepan-4-yl)acetonitrile has a molecular weight of 167.26 g/mol, XLogP of 0.71, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1-methylazepan-4-yl)acetonitrile is sourced from PubChem (CID 131306311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).