4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine

C16H31N3O — CID 114530763

IUPAC4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine
SMILESCCNC(CCc1nccn1C)C(OCC)C(C)(C)C
InChIInChI=1S/C16H31N3O/c1-7-17-13(15(20-8-2)16(3,4)5)9-10-14-18-11-12-19(14)6/h11-13,15,17H,7-10H2,1-6H3
InChIKeyJJRWAHTVMVKESR-UHFFFAOYSA-N
MW281.44 g/mol
LogP2.78
Rot. Bonds8

About 4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine

4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine (PubChem CID 114530763) has the molecular formula C16H31N3O and a molecular weight of 281.44 g/mol. Its IUPAC name is 4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine.

Molecular Properties

Compound Name4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine
PubChem CID114530763
Molecular FormulaC16H31N3O
Molecular Weight281.44 g/mol
Exact Mass281.25
IUPAC Name4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine
SMILESCCNC(CCc1nccn1C)C(OCC)C(C)(C)C
InChIInChI=1S/C16H31N3O/c1-7-17-13(15(20-8-2)16(3,4)5)9-10-14-18-11-12-19(14)6/h11-13,15,17H,7-10H2,1-6H3
InChIKeyJJRWAHTVMVKESR-UHFFFAOYSA-N
XLogP2.78
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-ethoxy-4,4-dimethyl-1-(1-methylimidazol-2-yl)-N-propylpentan-2-amine
CID 116726057
N-ethyl-2-methyl-5-(1-methylimidazol-2-yl)-1-methylsulfanylpentan-3-amine
CID 114222061
4-ethoxy-N-ethyl-5,5-dimethyl-1-phenylhexan-3-amine
CID 116725722
N-ethyl-6-methyl-1-(1-methylimidazol-2-yl)heptan-3-amine
CID 114530055
4-ethoxy-N-ethyl-5,5-dimethyl-1-thiophen-2-ylhexan-3-amine
CID 116725711
N-ethyl-3-(1-methylimidazol-2-yl)-1-(2,4,5-trimethyloxolan-3-yl)propan-1-amine
CID 105050089
N-ethyl-5-(1-methylimidazol-2-yl)pentan-2-amine
CID 79761819
3,3-dimethyl-2-[2-(1-methylimidazol-2-yl)ethyl]-N-propan-2-ylbutan-1-amine
CID 114531574
3-ethoxy-N-ethyl-1-(2-ethyl-1,2,4-triazol-3-yl)-4,4-dimethylpentan-2-amine
CID 116725841
N-ethyl-6-methoxy-1-(1-methylimidazol-2-yl)heptan-3-amine
CID 105187670
[1-cyclohexyl-1-ethoxy-4-(1-methylimidazol-2-yl)butan-2-yl]hydrazine
CID 105278913
[4-(1-methylimidazol-2-yl)-1-[(2-methylpropan-2-yl)oxy]butan-2-yl]hydrazine
CID 105340446

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine?
The IUPAC name of 4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine (CID 114530763) is 4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine.
What is the SMILES notation for 4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine?
The canonical SMILES for 4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine is CCNC(CCc1nccn1C)C(OCC)C(C)(C)C.
What is the InChIKey of 4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine?
The InChIKey is JJRWAHTVMVKESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O/c1-7-17-13(15(20-8-2)16(3,4)5)9-10-14-18-11-12-19(14)6/h11-13,15,17H,7-10H2,1-6H3.
What are the key properties of 4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine?
4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine has a molecular weight of 281.44 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-ethyl-5,5-dimethyl-1-(1-methylimidazol-2-yl)hexan-3-amine is sourced from PubChem (CID 114530763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).