3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol

C13H28N2O2 — CID 106811332

IUPAC3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol
SMILESCCC(O)(CN)CCCN1CCCOC(C)C1
InChIInChI=1S/C13H28N2O2/c1-3-13(16,11-14)6-4-7-15-8-5-9-17-12(2)10-15/h12,16H,3-11,14H2,1-2H3
InChIKeyGBYNVEZKHNUIPA-UHFFFAOYSA-N
MW244.38 g/mol
LogP0.98
Rot. Bonds6

About 3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol

3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol (PubChem CID 106811332) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol.

Molecular Properties

Compound Name3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol
PubChem CID106811332
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol
SMILESCCC(O)(CN)CCCN1CCCOC(C)C1
InChIInChI=1S/C13H28N2O2/c1-3-13(16,11-14)6-4-7-15-8-5-9-17-12(2)10-15/h12,16H,3-11,14H2,1-2H3
InChIKeyGBYNVEZKHNUIPA-UHFFFAOYSA-N
XLogP0.98
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]azepan-4-ol
CID 107407968
1-(2-Propoxyethyl)-4-(trifluoromethyl)azepan-4-ol
CID 112737826
4-(Aminomethyl)-1-methylazepan-4-ol
CID 65074910
4-(Aminomethyl)-1-ethylazepan-4-ol
CID 65077341
(4-Hydroxy-1-methylazepan-4-yl)methylazanium
CID 146923194
4-[(2-Methyl-1,4-oxazepan-4-yl)methyl]piperidin-4-ol
CID 62989029
1-Amino-5-[2-methoxyethyl(methyl)amino]-2-methylpentan-2-ol
CID 64818462
1-Amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)butan-2-ol
CID 64819162
1-Amino-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)pentan-2-ol
CID 64819383
1-Amino-2-methyl-6-(2-methyl-1,4-oxazepan-4-yl)hexan-2-ol
CID 64819385
1-Amino-5-[2-ethoxyethyl(ethyl)amino]-2-methylpentan-2-ol
CID 64819581
1-Amino-2-methyl-5-(2-methyl-1,4-oxazepan-4-yl)pentan-2-ol
CID 64819602

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol?
The IUPAC name of 3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol (CID 106811332) is 3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol.
What is the SMILES notation for 3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol?
The canonical SMILES for 3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol is CCC(O)(CN)CCCN1CCCOC(C)C1.
What is the InChIKey of 3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol?
The InChIKey is GBYNVEZKHNUIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-3-13(16,11-14)6-4-7-15-8-5-9-17-12(2)10-15/h12,16H,3-11,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol?
3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol has a molecular weight of 244.38 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-6-(2-methyl-1,4-oxazepan-4-yl)hexan-3-ol is sourced from PubChem (CID 106811332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).