N-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine

C12H23NO — CID 105004067

IUPACN-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine
SMILESC=C(C)CC(NCC)C1CCCCO1
InChIInChI=1S/C12H23NO/c1-4-13-11(9-10(2)3)12-7-5-6-8-14-12/h11-13H,2,4-9H2,1,3H3
InChIKeySQQFYIFTDXDYGR-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.50
Rot. Bonds5

About N-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine

N-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine (PubChem CID 105004067) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is N-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine.

Molecular Properties

Compound NameN-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine
PubChem CID105004067
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC NameN-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine
SMILESC=C(C)CC(NCC)C1CCCCO1
InChIInChI=1S/C12H23NO/c1-4-13-11(9-10(2)3)12-7-5-6-8-14-12/h11-13H,2,4-9H2,1,3H3
InChIKeySQQFYIFTDXDYGR-UHFFFAOYSA-N
XLogP2.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(ethylamino)-2-(oxolan-2-yl)ethanol
CID 82838374
N-ethyl-3-methyl-1-(4-methylmorpholin-2-yl)but-3-en-1-amine
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ethyl 3-(ethylamino)-3-(oxolan-2-yl)propanoate
CID 82837469
N-ethyl-3-methyl-1-(oxan-4-yl)but-3-en-1-amine
CID 79186658
3-methylidene-1-(oxolan-2-yl)-N-propylpentan-1-amine
CID 66037811
N-ethyl-1-(oxolan-2-yl)but-3-yn-1-amine
CID 65328587
2-(2-chloro-4-methylphenyl)-N-ethyl-1-(oxan-2-yl)ethanamine
CID 106866575
2-(4-tert-butylphenyl)-N-ethyl-1-(oxan-2-yl)ethanamine
CID 115842866
1-(4,4-dimethylcyclohexyl)-N-ethyl-3-methylbut-3-en-1-amine
CID 79185954
1-(2,2-dimethylcyclopentyl)-N-ethyl-3-methylbut-3-en-1-amine
CID 107189744
2-(2,5-difluorophenyl)-N-ethyl-1-(oxan-2-yl)ethanamine
CID 115809974
N-[1-(oxolan-2-yl)propyl]cycloheptanamine
CID 115896557

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine?
The IUPAC name of N-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine (CID 105004067) is N-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine.
What is the SMILES notation for N-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine?
The canonical SMILES for N-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine is C=C(C)CC(NCC)C1CCCCO1.
What is the InChIKey of N-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine?
The InChIKey is SQQFYIFTDXDYGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-4-13-11(9-10(2)3)12-7-5-6-8-14-12/h11-13H,2,4-9H2,1,3H3.
What are the key properties of N-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine?
N-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine has a molecular weight of 197.32 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-methyl-1-(oxan-2-yl)but-3-en-1-amine is sourced from PubChem (CID 105004067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).