3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol

C13H27NO2 — CID 103377191

IUPAC3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol
SMILESCCC1CCCCC1(CN)OC(C)C(C)O
InChIInChI=1S/C13H27NO2/c1-4-12-7-5-6-8-13(12,9-14)16-11(3)10(2)15/h10-12,15H,4-9,14H2,1-3H3
InChIKeyYGTZCIUKUCKPIN-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.07
Rot. Bonds5

About 3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol

3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol (PubChem CID 103377191) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol.

Molecular Properties

Compound Name3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol
PubChem CID103377191
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol
SMILESCCC1CCCCC1(CN)OC(C)C(C)O
InChIInChI=1S/C13H27NO2/c1-4-12-7-5-6-8-13(12,9-14)16-11(3)10(2)15/h10-12,15H,4-9,14H2,1-3H3
InChIKeyYGTZCIUKUCKPIN-UHFFFAOYSA-N
XLogP2.07
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(aminomethyl)cyclooctyl]oxybutan-2-ol
CID 103376997
(1,2-diethylcyclohexyl) dihydrogen phosphate
CID 67296189
bis(1,2-diethylcyclohexyl) hydrogen phosphate
CID 67296328
4-(1,2-diethylcyclohexyl)oxy-4-oxobutanoic acid
CID 174843506
(1,2-diethylcyclooctyl) 2-methylprop-2-enoate
CID 175495311
sodium 4-(1,2-diethylcyclohexyl)oxy-4-oxo-3-sulfobutanoate
CID 134586980
2-(1,2-diethylcyclohexyl)propanedioic acid
CID 69475153
trans-tert-butyl (1R,2R)-1-amino-2-ethylcyclohexane-1-carboxylate
CID 125426213
(1-ethoxy-2-methoxycyclohexyl)methanamine
CID 106874703
(2-tert-butyl-1-ethoxycyclohexyl)methanamine
CID 66072157
2-ethyl-1-sulfanylcyclohexan-1-ol
CID 20564659
trans-(1R,2S)-1,2-diethylcyclohexan-1-ol
CID 86308413

Frequently Asked Questions

What is the IUPAC name of 3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol?
The IUPAC name of 3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol (CID 103377191) is 3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol.
What is the SMILES notation for 3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol?
The canonical SMILES for 3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol is CCC1CCCCC1(CN)OC(C)C(C)O.
What is the InChIKey of 3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol?
The InChIKey is YGTZCIUKUCKPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-4-12-7-5-6-8-13(12,9-14)16-11(3)10(2)15/h10-12,15H,4-9,14H2,1-3H3.
What are the key properties of 3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol?
3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol has a molecular weight of 229.36 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(aminomethyl)-2-ethylcyclohexyl]oxybutan-2-ol is sourced from PubChem (CID 103377191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).