(3S,4S)-3-ethoxy-1-methylazepan-4-ol

C9H19NO2 — CID 170715059

IUPAC(3S,4S)-3-ethoxy-1-methylazepan-4-ol
SMILESCCO[C@H]1CN(C)CCC[C@@H]1O
InChIInChI=1S/C9H19NO2/c1-3-12-9-7-10(2)6-4-5-8(9)11/h8-9,11H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyICYDMMQKKSUKJS-IUCAKERBSA-N
MW173.26 g/mol
LogP0.48
Rot. Bonds2

About (3S,4S)-3-ethoxy-1-methylazepan-4-ol

(3S,4S)-3-ethoxy-1-methylazepan-4-ol (PubChem CID 170715059) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is (3S,4S)-3-ethoxy-1-methylazepan-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-ethoxy-1-methylazepan-4-ol
PubChem CID170715059
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name(3S,4S)-3-ethoxy-1-methylazepan-4-ol
SMILESCCO[C@H]1CN(C)CCC[C@@H]1O
InChIInChI=1S/C9H19NO2/c1-3-12-9-7-10(2)6-4-5-8(9)11/h8-9,11H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyICYDMMQKKSUKJS-IUCAKERBSA-N
XLogP0.48
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxycyclooctan-1-ol
CID 18953000
(3R,4R)-1,3-dimethylazepan-4-ol
CID 54116719
(3S,4S)-3-methoxy-1-methylpiperidin-4-ol
CID 154669394
(4S)-4-ethyl-1-methylpiperidin-3-ol
CID 142979946
1-methyl-3-(methylamino)azepan-4-ol
CID 54098194
trans-(1S,2S)-2-(3-ethoxypiperidin-1-yl)cyclohexan-1-ol
CID 102732019
ethoxy-(1-methylpiperidin-3-yl)methanol
CID 90952315
ethyl (3R)-1-methylpiperidine-3-carboxylate
CID 736036
ethane;3-ethyl-1-methylpiperidine
CID 142833851
trans-(1R,2R)-1,2-diethoxycyclohexane
CID 13170081
2-[[(1-methylpiperidin-3-yl)methylamino]methyl]cyclohexan-1-ol
CID 64929004
4-(4-ethoxyphenoxy)-1,3-dimethylazepane
CID 23339374

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-ethoxy-1-methylazepan-4-ol?
The IUPAC name of (3S,4S)-3-ethoxy-1-methylazepan-4-ol (CID 170715059) is (3S,4S)-3-ethoxy-1-methylazepan-4-ol.
What is the SMILES notation for (3S,4S)-3-ethoxy-1-methylazepan-4-ol?
The canonical SMILES for (3S,4S)-3-ethoxy-1-methylazepan-4-ol is CCO[C@H]1CN(C)CCC[C@@H]1O.
What is the InChIKey of (3S,4S)-3-ethoxy-1-methylazepan-4-ol?
The InChIKey is ICYDMMQKKSUKJS-IUCAKERBSA-N. The full InChI is InChI=1S/C9H19NO2/c1-3-12-9-7-10(2)6-4-5-8(9)11/h8-9,11H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (3S,4S)-3-ethoxy-1-methylazepan-4-ol?
(3S,4S)-3-ethoxy-1-methylazepan-4-ol has a molecular weight of 173.26 g/mol, XLogP of 0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-ethoxy-1-methylazepan-4-ol is sourced from PubChem (CID 170715059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).