2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine

C14H26N2O — CID 55030788

IUPAC2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine
SMILESC1=COC(CNCCN2CCCCCC2)CC1
InChIInChI=1S/C14H26N2O/c1-2-5-10-16(9-4-1)11-8-15-13-14-7-3-6-12-17-14/h6,12,14-15H,1-5,7-11,13H2
InChIKeyBMMGPWJWTJRFJL-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.14
Rot. Bonds5

About 2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine

2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine (PubChem CID 55030788) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine
PubChem CID55030788
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine
SMILESC1=COC(CNCCN2CCCCCC2)CC1
InChIInChI=1S/C14H26N2O/c1-2-5-10-16(9-4-1)11-8-15-13-14-7-3-6-12-17-14/h6,12,14-15H,1-5,7-11,13H2
InChIKeyBMMGPWJWTJRFJL-UHFFFAOYSA-N
XLogP2.14
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine?
The IUPAC name of 2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine (CID 55030788) is 2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine is C1=COC(CNCCN2CCCCCC2)CC1.
What is the InChIKey of 2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine?
The InChIKey is BMMGPWJWTJRFJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-2-5-10-16(9-4-1)11-8-15-13-14-7-3-6-12-17-14/h6,12,14-15H,1-5,7-11,13H2.
What are the key properties of 2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine?
2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine has a molecular weight of 238.37 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine is sourced from PubChem (CID 55030788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).