(2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane

C15H32N2O — CID 143571176

IUPAC(2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane
SMILESC.CONC1CCCC[C@H]1CN1CCCCCC1
InChIInChI=1S/C14H28N2O.CH4/c1-17-15-14-9-5-4-8-13(14)12-16-10-6-2-3-7-11-16;/h13-15H,2-12H2,1H3;1H4/t13-,14?;/m0./s1
InChIKeyAADGCOFIJXOSOU-GPFYXIAXSA-N
MW256.43 g/mol
LogP3.21
Rot. Bonds4

About (2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane

(2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane (PubChem CID 143571176) has the molecular formula C15H32N2O and a molecular weight of 256.43 g/mol. Its IUPAC name is (2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane.

Molecular Properties

Compound Name(2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane
PubChem CID143571176
Molecular FormulaC15H32N2O
Molecular Weight256.43 g/mol
Exact Mass256.25
IUPAC Name(2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane
SMILESC.CONC1CCCC[C@H]1CN1CCCCCC1
InChIInChI=1S/C14H28N2O.CH4/c1-17-15-14-9-5-4-8-13(14)12-16-10-6-2-3-7-11-16;/h13-15H,2-12H2,1H3;1H4/t13-,14?;/m0./s1
InChIKeyAADGCOFIJXOSOU-GPFYXIAXSA-N
XLogP3.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.43
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane?
The IUPAC name of (2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane (CID 143571176) is (2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane.
What is the SMILES notation for (2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane?
The canonical SMILES for (2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane is C.CONC1CCCC[C@H]1CN1CCCCCC1.
What is the InChIKey of (2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane?
The InChIKey is AADGCOFIJXOSOU-GPFYXIAXSA-N. The full InChI is InChI=1S/C14H28N2O.CH4/c1-17-15-14-9-5-4-8-13(14)12-16-10-6-2-3-7-11-16;/h13-15H,2-12H2,1H3;1H4/t13-,14?;/m0./s1.
What are the key properties of (2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane?
(2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane has a molecular weight of 256.43 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepan-1-ylmethyl)-N-methoxycyclohexan-1-amine;methane is sourced from PubChem (CID 143571176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).