N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine

C13H28N2O — CID 81019358

IUPACN-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine
SMILESCCNCC(C)C(C)N1CCCOC(C)C1
InChIInChI=1S/C13H28N2O/c1-5-14-9-11(2)13(4)15-7-6-8-16-12(3)10-15/h11-14H,5-10H2,1-4H3
InChIKeyJJFIUAXUDWFETB-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.73
Rot. Bonds5

About N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine

N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine (PubChem CID 81019358) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine
PubChem CID81019358
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC NameN-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine
SMILESCCNCC(C)C(C)N1CCCOC(C)C1
InChIInChI=1S/C13H28N2O/c1-5-14-9-11(2)13(4)15-7-6-8-16-12(3)10-15/h11-14H,5-10H2,1-4H3
InChIKeyJJFIUAXUDWFETB-UHFFFAOYSA-N
XLogP1.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butyl]cyclopropanamine
CID 79409708
N-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine
CID 81019597
N-ethyl-2-methyl-3-(2,2,6-trimethylmorpholin-4-yl)butan-1-amine
CID 81018637
N-ethyl-2-methyl-3-(4-methylazepan-1-yl)butan-1-amine
CID 81019015
3-(2,6-dimethylthiomorpholin-4-yl)-N-ethyl-2-methylbutan-1-amine
CID 81019489
3-(2-methyl-1,4-oxazepan-4-yl)-N-propan-2-ylbutan-1-amine
CID 62974621
2-(2-methyl-1,4-oxazepan-4-yl)pentan-3-one
CID 64866930
N-methyl-4-(2-methyl-1,4-oxazepan-4-yl)pentan-2-amine
CID 64708050
2-(ethylamino)-2-methyl-4-(2-methyl-1,4-oxazepan-4-yl)pentan-1-ol
CID 64789711
3-(2-methyl-1,4-oxazepan-4-yl)butanenitrile
CID 62988698
methyl 2-(2-methyl-1,4-oxazepan-4-yl)propanoate
CID 62972695
3-(2,2-dimethylmorpholin-4-yl)-N-ethyl-2-methylbutan-1-amine
CID 81011282

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine?
The IUPAC name of N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine (CID 81019358) is N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine?
The canonical SMILES for N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine is CCNCC(C)C(C)N1CCCOC(C)C1.
What is the InChIKey of N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine?
The InChIKey is JJFIUAXUDWFETB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-5-14-9-11(2)13(4)15-7-6-8-16-12(3)10-15/h11-14H,5-10H2,1-4H3.
What are the key properties of N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine?
N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine has a molecular weight of 228.38 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine is sourced from PubChem (CID 81019358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).