N-(2-methylbut-3-yn-2-yl)azepan-4-amine

C11H20N2 — CID 103982190

IUPACN-(2-methylbut-3-yn-2-yl)azepan-4-amine
SMILESC#CC(C)(C)NC1CCCNCC1
InChIInChI=1S/C11H20N2/c1-4-11(2,3)13-10-6-5-8-12-9-7-10/h1,10,12-13H,5-9H2,2-3H3
InChIKeyOTIHGTJHMIBPOM-UHFFFAOYSA-N
MW180.30 g/mol
LogP1.13
Rot. Bonds2

About N-(2-methylbut-3-yn-2-yl)azepan-4-amine

N-(2-methylbut-3-yn-2-yl)azepan-4-amine (PubChem CID 103982190) has the molecular formula C11H20N2 and a molecular weight of 180.30 g/mol. Its IUPAC name is N-(2-methylbut-3-yn-2-yl)azepan-4-amine.

Molecular Properties

Compound NameN-(2-methylbut-3-yn-2-yl)azepan-4-amine
PubChem CID103982190
Molecular FormulaC11H20N2
Molecular Weight180.30 g/mol
Exact Mass180.16
IUPAC NameN-(2-methylbut-3-yn-2-yl)azepan-4-amine
SMILESC#CC(C)(C)NC1CCCNCC1
InChIInChI=1S/C11H20N2/c1-4-11(2,3)13-10-6-5-8-12-9-7-10/h1,10,12-13H,5-9H2,2-3H3
InChIKeyOTIHGTJHMIBPOM-UHFFFAOYSA-N
XLogP1.13
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(2-methylbut-3-yn-2-yl)azepan-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbut-3-yn-2-yl)azepan-4-amine?
The IUPAC name of N-(2-methylbut-3-yn-2-yl)azepan-4-amine (CID 103982190) is N-(2-methylbut-3-yn-2-yl)azepan-4-amine.
What is the SMILES notation for N-(2-methylbut-3-yn-2-yl)azepan-4-amine?
The canonical SMILES for N-(2-methylbut-3-yn-2-yl)azepan-4-amine is C#CC(C)(C)NC1CCCNCC1.
What is the InChIKey of N-(2-methylbut-3-yn-2-yl)azepan-4-amine?
The InChIKey is OTIHGTJHMIBPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-4-11(2,3)13-10-6-5-8-12-9-7-10/h1,10,12-13H,5-9H2,2-3H3.
What are the key properties of N-(2-methylbut-3-yn-2-yl)azepan-4-amine?
N-(2-methylbut-3-yn-2-yl)azepan-4-amine has a molecular weight of 180.30 g/mol, XLogP of 1.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbut-3-yn-2-yl)azepan-4-amine is sourced from PubChem (CID 103982190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).