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

C12H26N2O — CID 81019597

IUPACN-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine
SMILESCCNCC(C)C(C)N1CCCOCC1
InChIInChI=1S/C12H26N2O/c1-4-13-10-11(2)12(3)14-6-5-8-15-9-7-14/h11-13H,4-10H2,1-3H3
InChIKeyPYHGZHNEHUPTJQ-UHFFFAOYSA-N
MW214.35 g/mol
LogP1.34
Rot. Bonds5

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

N-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine (PubChem CID 81019597) has the molecular formula C12H26N2O and a molecular weight of 214.35 g/mol. Its IUPAC name is N-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine.

Molecular Properties

Compound NameN-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine
PubChem CID81019597
Molecular FormulaC12H26N2O
Molecular Weight214.35 g/mol
Exact Mass214.20
IUPAC NameN-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine
SMILESCCNCC(C)C(C)N1CCCOCC1
InChIInChI=1S/C12H26N2O/c1-4-13-10-11(2)12(3)14-6-5-8-15-9-7-14/h11-13H,4-10H2,1-3H3
InChIKeyPYHGZHNEHUPTJQ-UHFFFAOYSA-N
XLogP1.34
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine
CID 81019480
N-ethyl-2-methyl-3-(2-methyl-1,4-oxazepan-4-yl)butan-1-amine
CID 81019358
N,2-dimethyl-3-morpholin-4-ylbutan-1-amine
CID 79414599
3-(2,2-dimethylmorpholin-4-yl)-N-ethyl-2-methylbutan-1-amine
CID 81011282
N-ethyl-2-methyl-3-(4-methylazepan-1-yl)butan-1-amine
CID 81019015
N-ethyl-2-methyl-3-thiomorpholin-4-ylbutan-1-amine
CID 81012639
N-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine
CID 62972860
3-(4-tert-butylpiperidin-1-yl)-N-ethyl-2-methylbutan-1-amine
CID 81012728
N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine
CID 62973036
4-propan-2-yl-1,4-oxazepane;hydrate
CID 176712925
3-morpholin-4-yl-N-propan-2-ylbutan-2-amine
CID 115905686
2-methyl-N-(2-methylpropyl)-3-(4-propan-2-ylazepan-1-yl)butan-1-amine
CID 81018781

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine?
The IUPAC name of N-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine (CID 81019597) is N-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine.
What is the SMILES notation for N-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine?
The canonical SMILES for N-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine is CCNCC(C)C(C)N1CCCOCC1.
What is the InChIKey of N-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine?
The InChIKey is PYHGZHNEHUPTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O/c1-4-13-10-11(2)12(3)14-6-5-8-15-9-7-14/h11-13H,4-10H2,1-3H3.
What are the key properties of N-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine?
N-ethyl-2-methyl-3-(1,4-oxazepan-4-yl)butan-1-amine has a molecular weight of 214.35 g/mol, XLogP of 1.34, 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-(1,4-oxazepan-4-yl)butan-1-amine is sourced from PubChem (CID 81019597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).