2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine

C17H36N2 — CID 79052542

IUPAC2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine
SMILESCNC(CCC(C)(C)C)C(C)(C)N1CCCCCC1
InChIInChI=1S/C17H36N2/c1-16(2,3)12-11-15(18-6)17(4,5)19-13-9-7-8-10-14-19/h15,18H,7-14H2,1-6H3
InChIKeyKWXFJYJIUUTMLU-UHFFFAOYSA-N
MW268.49 g/mol
LogP4.06
Rot. Bonds5

About 2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine

2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine (PubChem CID 79052542) has the molecular formula C17H36N2 and a molecular weight of 268.49 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine
PubChem CID79052542
Molecular FormulaC17H36N2
Molecular Weight268.49 g/mol
Exact Mass268.29
IUPAC Name2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine
SMILESCNC(CCC(C)(C)C)C(C)(C)N1CCCCCC1
InChIInChI=1S/C17H36N2/c1-16(2,3)12-11-15(18-6)17(4,5)19-13-9-7-8-10-14-19/h15,18H,7-14H2,1-6H3
InChIKeyKWXFJYJIUUTMLU-UHFFFAOYSA-N
XLogP4.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.49
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine?
The IUPAC name of 2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine (CID 79052542) is 2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine.
What is the SMILES notation for 2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine?
The canonical SMILES for 2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine is CNC(CCC(C)(C)C)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine?
The InChIKey is KWXFJYJIUUTMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2/c1-16(2,3)12-11-15(18-6)17(4,5)19-13-9-7-8-10-14-19/h15,18H,7-14H2,1-6H3.
What are the key properties of 2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine?
2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine has a molecular weight of 268.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N,2,6,6-tetramethylheptan-3-amine is sourced from PubChem (CID 79052542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).