N-tert-butyl-4-ethynyl-1-methylazepan-4-amine

C13H24N2 — CID 21306404

IUPACN-tert-butyl-4-ethynyl-1-methylazepan-4-amine
SMILESC#CC1(NC(C)(C)C)CCCN(C)CC1
InChIInChI=1S/C13H24N2/c1-6-13(14-12(2,3)4)8-7-10-15(5)11-9-13/h1,14H,7-11H2,2-5H3
InChIKeyWKURHMXRTNLKKG-UHFFFAOYSA-N
MW208.35 g/mol
LogP1.86
Rot. Bonds1

About N-tert-butyl-4-ethynyl-1-methylazepan-4-amine

N-tert-butyl-4-ethynyl-1-methylazepan-4-amine (PubChem CID 21306404) has the molecular formula C13H24N2 and a molecular weight of 208.35 g/mol. Its IUPAC name is N-tert-butyl-4-ethynyl-1-methylazepan-4-amine.

Molecular Properties

Compound NameN-tert-butyl-4-ethynyl-1-methylazepan-4-amine
PubChem CID21306404
Molecular FormulaC13H24N2
Molecular Weight208.35 g/mol
Exact Mass208.19
IUPAC NameN-tert-butyl-4-ethynyl-1-methylazepan-4-amine
SMILESC#CC1(NC(C)(C)C)CCCN(C)CC1
InChIInChI=1S/C13H24N2/c1-6-13(14-12(2,3)4)8-7-10-15(5)11-9-13/h1,14H,7-11H2,2-5H3
InChIKeyWKURHMXRTNLKKG-UHFFFAOYSA-N
XLogP1.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-ethynyl-1-methylazepan-4-amine?
The IUPAC name of N-tert-butyl-4-ethynyl-1-methylazepan-4-amine (CID 21306404) is N-tert-butyl-4-ethynyl-1-methylazepan-4-amine.
What is the SMILES notation for N-tert-butyl-4-ethynyl-1-methylazepan-4-amine?
The canonical SMILES for N-tert-butyl-4-ethynyl-1-methylazepan-4-amine is C#CC1(NC(C)(C)C)CCCN(C)CC1.
What is the InChIKey of N-tert-butyl-4-ethynyl-1-methylazepan-4-amine?
The InChIKey is WKURHMXRTNLKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2/c1-6-13(14-12(2,3)4)8-7-10-15(5)11-9-13/h1,14H,7-11H2,2-5H3.
What are the key properties of N-tert-butyl-4-ethynyl-1-methylazepan-4-amine?
N-tert-butyl-4-ethynyl-1-methylazepan-4-amine has a molecular weight of 208.35 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-ethynyl-1-methylazepan-4-amine is sourced from PubChem (CID 21306404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).