2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol

C13H28N2O2 — CID 64790904

IUPAC2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(C)(CO)CCN1CCCOCC1
InChIInChI=1S/C13H28N2O2/c1-12(2)14-13(3,11-16)5-7-15-6-4-9-17-10-8-15/h12,14,16H,4-11H2,1-3H3
InChIKeyFDBBAAUMWHEBRN-UHFFFAOYSA-N
MW244.38 g/mol
LogP0.85
Rot. Bonds6

About 2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol

2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol (PubChem CID 64790904) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol.

Molecular Properties

Compound Name2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol
PubChem CID64790904
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol
SMILESCC(C)NC(C)(CO)CCN1CCCOCC1
InChIInChI=1S/C13H28N2O2/c1-12(2)14-13(3,11-16)5-7-15-6-4-9-17-10-8-15/h12,14,16H,4-11H2,1-3H3
InChIKeyFDBBAAUMWHEBRN-UHFFFAOYSA-N
XLogP0.85
TPSA44.73 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 ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol with MolForge

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Related Compounds

4-(4-tert-butylpiperidin-1-yl)-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 64787040
2-methyl-4-morpholin-4-yl-2-(propylamino)butan-1-ol
CID 64795842
5-(4,4-dimethylazepan-1-yl)-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 65286449
4-(azepan-1-yl)-2-methyl-2-(methylamino)butan-1-ol
CID 64796292
6-(2-ethylmorpholin-4-yl)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64795976
2-methyl-4-morpholin-4-ylbutan-2-ol
CID 79316740
2-methyl-3-(3-morpholin-4-ylpyrrolidin-1-yl)-2-(propan-2-ylamino)propan-1-ol
CID 64790692
N-ethyl-4-(1,4-oxazepan-4-yl)butan-2-amine
CID 62987293
5-[4-(dimethylamino)piperidin-1-yl]-2-methyl-2-(propan-2-ylamino)pentan-1-ol
CID 64795994
2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanenitrile
CID 62974570
ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate
CID 62974765
methyl 2-(cyclopropylamino)-2-methyl-6-(1,4-oxazepan-4-yl)hexanoate
CID 62973331

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol?
The IUPAC name of 2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol (CID 64790904) is 2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol.
What is the SMILES notation for 2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol?
The canonical SMILES for 2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol is CC(C)NC(C)(CO)CCN1CCCOCC1.
What is the InChIKey of 2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol?
The InChIKey is FDBBAAUMWHEBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c1-12(2)14-13(3,11-16)5-7-15-6-4-9-17-10-8-15/h12,14,16H,4-11H2,1-3H3.
What are the key properties of 2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol?
2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol has a molecular weight of 244.38 g/mol, XLogP of 0.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(1,4-oxazepan-4-yl)-2-(propan-2-ylamino)butan-1-ol is sourced from PubChem (CID 64790904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).