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

C14H30N2O — CID 114218775

IUPAC2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine
SMILESCCCNCC(CC)N1CCCOC(CC)C1
InChIInChI=1S/C14H30N2O/c1-4-8-15-11-13(5-2)16-9-7-10-17-14(6-3)12-16/h13-15H,4-12H2,1-3H3
InChIKeyWWTOLMVSITWDET-UHFFFAOYSA-N
MW242.41 g/mol
LogP2.27
Rot. Bonds7

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

2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine (PubChem CID 114218775) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine
PubChem CID114218775
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine
SMILESCCCNCC(CC)N1CCCOC(CC)C1
InChIInChI=1S/C14H30N2O/c1-4-8-15-11-13(5-2)16-9-7-10-17-14(6-3)12-16/h13-15H,4-12H2,1-3H3
InChIKeyWWTOLMVSITWDET-UHFFFAOYSA-N
XLogP2.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 52.27
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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Related Compounds

1-(2-ethyl-1,4-oxazepan-4-yl)-3-(propylamino)propan-2-ol
CID 114218337
2-(2-ethyl-1,4-oxazepan-4-yl)-N-(2-methoxyethyl)propan-1-amine
CID 114218798
N-[2-(2-ethylmorpholin-4-yl)butyl]cyclopropanamine
CID 62431717
2-(2-ethylmorpholin-4-yl)-N-propan-2-ylpentan-1-amine
CID 83054455
2-(3-ethylpiperidin-1-yl)-N-propylpentan-1-amine
CID 83054364
2-(2-ethyl-1,4-oxazepan-4-yl)-4-ethylsulfanylbutan-1-amine
CID 114218327
2-(3-ethylmorpholin-4-yl)-N-propylbutan-1-amine
CID 62432044
N-[2-(2-ethylmorpholin-4-yl)propyl]-3-methylbutan-1-amine
CID 62570644
N-[(1-hexan-3-ylpyrrolidin-3-yl)methyl]propan-1-amine
CID 62513962
N-ethyl-2-(3-ethylpiperidin-1-yl)butan-1-amine
CID 62433974
N-ethyl-3-(2-ethylmorpholin-4-yl)butan-1-amine
CID 62434087
2-(bromomethyl)-4-pentan-3-ylmorpholine
CID 81213271

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine?
The IUPAC name of 2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine (CID 114218775) is 2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine?
The canonical SMILES for 2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine is CCCNCC(CC)N1CCCOC(CC)C1.
What is the InChIKey of 2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine?
The InChIKey is WWTOLMVSITWDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-4-8-15-11-13(5-2)16-9-7-10-17-14(6-3)12-16/h13-15H,4-12H2,1-3H3.
What are the key properties of 2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine?
2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine has a molecular weight of 242.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-1,4-oxazepan-4-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 114218775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).