(3S)-3-(2-methoxyethyl)azepane

C9H19NO — CID 97297954

IUPAC(3S)-3-(2-methoxyethyl)azepane
SMILESCOCC[C@@H]1CCCCNC1
InChIInChI=1S/C9H19NO/c1-11-7-5-9-4-2-3-6-10-8-9/h9-10H,2-8H2,1H3/t9-/m0/s1
InChIKeyXMXJFWWVIWEVQJ-VIFPVBQESA-N
MW157.26 g/mol
LogP1.41
Rot. Bonds3

About (3S)-3-(2-methoxyethyl)azepane

(3S)-3-(2-methoxyethyl)azepane (PubChem CID 97297954) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is (3S)-3-(2-methoxyethyl)azepane.

Molecular Properties

Compound Name(3S)-3-(2-methoxyethyl)azepane
PubChem CID97297954
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Name(3S)-3-(2-methoxyethyl)azepane
SMILESCOCC[C@@H]1CCCCNC1
InChIInChI=1S/C9H19NO/c1-11-7-5-9-4-2-3-6-10-8-9/h9-10H,2-8H2,1H3/t9-/m0/s1
InChIKeyXMXJFWWVIWEVQJ-VIFPVBQESA-N
XLogP1.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(methoxymethoxy)ethyl]piperidine
CID 106938134
3-[3-(2-methoxyethoxy)propyl]piperidine
CID 103413398
3-[2-[2-(2-butoxyethoxy)ethoxy]ethyl]azepane
CID 104680798
(3R)-3-[2-(2-methoxyethoxy)ethyl]pyrrolidine
CID 86324088
2-[(3S)-piperidin-3-yl]ethyl 2-methylpropanoate
CID 86319632
3-[2-(cyclobutylmethoxy)ethyl]piperidine
CID 56830620
3-[2-(2-propoxyethoxy)ethyl]piperidine;hydrochloride
CID 56830022
3-[2-(2-ethoxyethoxy)ethyl]piperidine;hydrochloride
CID 56829882
3-[2-(2-butoxyethoxy)ethyl]piperidine
CID 62357528
3-ethylazonane
CID 154533924
3-[2-(3-methylbutoxy)ethyl]piperidine
CID 53409519
(3R)-3-[2-(3-methylbutoxy)ethyl]piperidine
CID 86320703

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methoxyethyl)azepane?
The IUPAC name of (3S)-3-(2-methoxyethyl)azepane (CID 97297954) is (3S)-3-(2-methoxyethyl)azepane.
What is the SMILES notation for (3S)-3-(2-methoxyethyl)azepane?
The canonical SMILES for (3S)-3-(2-methoxyethyl)azepane is COCC[C@@H]1CCCCNC1.
What is the InChIKey of (3S)-3-(2-methoxyethyl)azepane?
The InChIKey is XMXJFWWVIWEVQJ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H19NO/c1-11-7-5-9-4-2-3-6-10-8-9/h9-10H,2-8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-3-(2-methoxyethyl)azepane?
(3S)-3-(2-methoxyethyl)azepane has a molecular weight of 157.26 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methoxyethyl)azepane is sourced from PubChem (CID 97297954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).