2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine

C13H28N2O2 — CID 114218798

IUPAC2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine
SMILESCCC1CN(C(C)CNCCOC)CCCO1
InChIInChI=1S/C13H28N2O2/c1-4-13-11-15(7-5-8-17-13)12(2)10-14-6-9-16-3/h12-14H,4-11H2,1-3H3
InChIKeyXRMDUARAHGEZFP-UHFFFAOYSA-N
MW244.38 g/mol
LogP1.11
Rot. Bonds7

About 2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine

2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine (PubChem CID 114218798) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine
PubChem CID114218798
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine
SMILESCCC1CN(C(C)CNCCOC)CCCO1
InChIInChI=1S/C13H28N2O2/c1-4-13-11-15(7-5-8-17-13)12(2)10-14-6-9-16-3/h12-14H,4-11H2,1-3H3
InChIKeyXRMDUARAHGEZFP-UHFFFAOYSA-N
XLogP1.11
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine (CID 114218798) is 2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine is CCC1CN(C(C)CNCCOC)CCCO1.
What is the InChIKey of 2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is XRMDUARAHGEZFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-4-13-11-15(7-5-8-17-13)12(2)10-14-6-9-16-3/h12-14H,4-11H2,1-3H3.
What are the key properties of 2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine?
2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 244.38 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 114218798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).