3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol

C13H28N2O2 — CID 114357158

IUPAC3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol
SMILESCC(C)CC(N)C(CO)N1CCCOC(C)C1
InChIInChI=1S/C13H28N2O2/c1-10(2)7-12(14)13(9-16)15-5-4-6-17-11(3)8-15/h10-13,16H,4-9,14H2,1-3H3
InChIKeyUOKIPKYHIDJHLD-UHFFFAOYSA-N
MW244.38 g/mol
LogP0.83
Rot. Bonds5

About 3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol

3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol (PubChem CID 114357158) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol.

Molecular Properties

Compound Name3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol
PubChem CID114357158
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol
SMILESCC(C)CC(N)C(CO)N1CCCOC(C)C1
InChIInChI=1S/C13H28N2O2/c1-10(2)7-12(14)13(9-16)15-5-4-6-17-11(3)8-15/h10-13,16H,4-9,14H2,1-3H3
InChIKeyUOKIPKYHIDJHLD-UHFFFAOYSA-N
XLogP0.83
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol?
The IUPAC name of 3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol (CID 114357158) is 3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol.
What is the SMILES notation for 3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol?
The canonical SMILES for 3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol is CC(C)CC(N)C(CO)N1CCCOC(C)C1.
What is the InChIKey of 3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol?
The InChIKey is UOKIPKYHIDJHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-10(2)7-12(14)13(9-16)15-5-4-6-17-11(3)8-15/h10-13,16H,4-9,14H2,1-3H3.
What are the key properties of 3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol?
3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol has a molecular weight of 244.38 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-methyl-2-(2-methyl-1,4-oxazepan-4-yl)hexan-1-ol is sourced from PubChem (CID 114357158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).