2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine

C18H36N2 — CID 79051991

IUPAC2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine
SMILESC=C(CC)CC(NCCC)C(C)(C)N1CCCCCC1
InChIInChI=1S/C18H36N2/c1-6-12-19-17(15-16(3)7-2)18(4,5)20-13-10-8-9-11-14-20/h17,19H,3,6-15H2,1-2,4-5H3
InChIKeyMHPIHLLOEXXCNB-UHFFFAOYSA-N
MW280.50 g/mol
LogP4.37
Rot. Bonds8

About 2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine

2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine (PubChem CID 79051991) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine.

Molecular Properties

Compound Name2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine
PubChem CID79051991
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine
SMILESC=C(CC)CC(NCCC)C(C)(C)N1CCCCCC1
InChIInChI=1S/C18H36N2/c1-6-12-19-17(15-16(3)7-2)18(4,5)20-13-10-8-9-11-14-20/h17,19H,3,6-15H2,1-2,4-5H3
InChIKeyMHPIHLLOEXXCNB-UHFFFAOYSA-N
XLogP4.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine?
The IUPAC name of 2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine (CID 79051991) is 2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine.
What is the SMILES notation for 2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine?
The canonical SMILES for 2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine is C=C(CC)CC(NCCC)C(C)(C)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine?
The InChIKey is MHPIHLLOEXXCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2/c1-6-12-19-17(15-16(3)7-2)18(4,5)20-13-10-8-9-11-14-20/h17,19H,3,6-15H2,1-2,4-5H3.
What are the key properties of 2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine?
2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine has a molecular weight of 280.50 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-2-methyl-5-methylidene-N-propylheptan-3-amine is sourced from PubChem (CID 79051991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).