N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine

C18H27NO2 — CID 107293755

IUPACN-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)C(C)(C)CO2)C1CCCOC1
InChIInChI=1S/C18H27NO2/c1-4-19-17(14-6-5-9-20-11-14)13-7-8-16-15(10-13)18(2,3)12-21-16/h7-8,10,14,17,19H,4-6,9,11-12H2,1-3H3
InChIKeyRCBUOBXIMMCAJC-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.43
Rot. Bonds4

About N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine

N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine (PubChem CID 107293755) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine
PubChem CID107293755
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine
SMILESCCNC(c1ccc2c(c1)C(C)(C)CO2)C1CCCOC1
InChIInChI=1S/C18H27NO2/c1-4-19-17(14-6-5-9-20-11-14)13-7-8-16-15(10-13)18(2,3)12-21-16/h7-8,10,14,17,19H,4-6,9,11-12H2,1-3H3
InChIKeyRCBUOBXIMMCAJC-UHFFFAOYSA-N
XLogP3.43
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[cyclohexyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methyl]ethanamine
CID 107293750
(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methanol
CID 107294006
N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(2-methylcyclopentyl)methyl]ethanamine
CID 107293748
N-[(4-fluoro-3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 65331655
5-[chloro(oxolan-3-yl)methyl]-3,3-dimethyl-2H-1-benzofuran
CID 107294309
N-[(3-methylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 65331704
N-[(4-cyclobutylphenyl)-(oxan-3-yl)methyl]ethanamine
CID 116506203
cyclobutyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanamine
CID 107293439
N-[oxan-3-yl-[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 65332476
N-[oxan-3-yl(quinolin-6-yl)methyl]ethanamine
CID 81231200
N-[cyclobutyl(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]ethanamine
CID 43489563
cycloheptyl-(3,3-dimethyl-2H-1-benzofuran-5-yl)methanol
CID 107294029

Frequently Asked Questions

What is the IUPAC name of N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine?
The IUPAC name of N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine (CID 107293755) is N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine?
The canonical SMILES for N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine is CCNC(c1ccc2c(c1)C(C)(C)CO2)C1CCCOC1.
What is the InChIKey of N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine?
The InChIKey is RCBUOBXIMMCAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-19-17(14-6-5-9-20-11-14)13-7-8-16-15(10-13)18(2,3)12-21-16/h7-8,10,14,17,19H,4-6,9,11-12H2,1-3H3.
What are the key properties of N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine?
N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine has a molecular weight of 289.42 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,3-dimethyl-2H-1-benzofuran-5-yl)-(oxan-3-yl)methyl]ethanamine is sourced from PubChem (CID 107293755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).