2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine

C9H19IN2O — CID 155354329

IUPAC2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine
SMILESCCN1CCOC(CCNI)CC1
InChIInChI=1S/C9H19IN2O/c1-2-12-6-4-9(3-5-11-10)13-8-7-12/h9,11H,2-8H2,1H3
InChIKeyXAVHCEATSWUNTK-UHFFFAOYSA-N
MW298.17 g/mol
LogP1.43
Rot. Bonds4

About 2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine

2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine (PubChem CID 155354329) has the molecular formula C9H19IN2O and a molecular weight of 298.17 g/mol. Its IUPAC name is 2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine.

Molecular Properties

Compound Name2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine
PubChem CID155354329
Molecular FormulaC9H19IN2O
Molecular Weight298.17 g/mol
Exact Mass298.05
IUPAC Name2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine
SMILESCCN1CCOC(CCNI)CC1
InChIInChI=1S/C9H19IN2O/c1-2-12-6-4-9(3-5-11-10)13-8-7-12/h9,11H,2-8H2,1H3
InChIKeyXAVHCEATSWUNTK-UHFFFAOYSA-N
XLogP1.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

2-[(2S)-4-ethylmorpholin-2-yl]-N-methylethanamine
CID 94133449
2-[(2R)-4-ethylmorpholin-2-yl]-N-methylethanamine;molecular hydrogen
CID 169214323
N-[(1-ethylpiperidin-4-yl)methyl]-2-(oxolan-2-yl)ethanamine
CID 65163841
N-[2-(4-ethylmorpholin-2-yl)ethyl]-2-methylpropan-2-amine
CID 162424315
N-[(1-ethylpyrrolidin-3-yl)methyl]-2-(oxolan-2-yl)ethanamine
CID 65163830
4-ethyl-2-propylmorpholine
CID 127673597
2,4-diethylmorpholine
CID 58988021
2-cyclohexyl-N-[(4-ethylmorpholin-2-yl)methyl]ethanamine
CID 79163993
N-[(4-ethylmorpholin-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 79165763
1-ethyl-N-(oxan-2-ylmethyl)piperidin-4-amine
CID 60694440
2-[(3-chloropyrrolidin-1-yl)methyl]-4-ethylmorpholine
CID 79182491
4-butyl-1-ethylpiperidine;hydrofluoride
CID 175875172

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine?
The IUPAC name of 2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine (CID 155354329) is 2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine.
What is the SMILES notation for 2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine?
The canonical SMILES for 2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine is CCN1CCOC(CCNI)CC1.
What is the InChIKey of 2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine?
The InChIKey is XAVHCEATSWUNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19IN2O/c1-2-12-6-4-9(3-5-11-10)13-8-7-12/h9,11H,2-8H2,1H3.
What are the key properties of 2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine?
2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine has a molecular weight of 298.17 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-1,4-oxazepan-7-yl)-N-iodoethanamine is sourced from PubChem (CID 155354329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).