N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine

C17H26N2O2 — CID 107172067

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine
SMILESCC(c1ccc2c(c1)OCCO2)N(C)C1CCCNCC1
InChIInChI=1S/C17H26N2O2/c1-13(19(2)15-4-3-8-18-9-7-15)14-5-6-16-17(12-14)21-11-10-20-16/h5-6,12-13,15,18H,3-4,7-11H2,1-2H3
InChIKeyPBEHRHGQQYAYCX-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.59
Rot. Bonds3

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine (PubChem CID 107172067) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine
PubChem CID107172067
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine
SMILESCC(c1ccc2c(c1)OCCO2)N(C)C1CCCNCC1
InChIInChI=1S/C17H26N2O2/c1-13(19(2)15-4-3-8-18-9-7-15)14-5-6-16-17(12-14)21-11-10-20-16/h5-6,12-13,15,18H,3-4,7-11H2,1-2H3
InChIKeyPBEHRHGQQYAYCX-UHFFFAOYSA-N
XLogP2.59
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylpyrrolidin-3-amine
CID 63297147
N-[1-(3-bromo-4-fluorophenyl)ethyl]-N-methylazepan-4-amine
CID 107172117
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-N-ethylpyrrolidin-3-amine
CID 63299369
N-[1-(3-bromophenyl)ethyl]-N-methylazepan-4-amine
CID 107172110
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methyl-6-piperidin-4-ylpyrimidin-4-amine
CID 56716563
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(piperidin-2-ylmethyl)ethanamine
CID 106622995
4-(2,3-dihydro-1,4-benzodioxin-6-yl)azepane
CID 80503800
N'-cyclopentyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-methylethane-1,2-diamine
CID 43267145
N-[1-(4-bromophenyl)ethyl]-N-methylpiperidin-3-amine
CID 63641916
1-[(S)-cyclobutyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 95489813
N-[1-(2,4-difluorophenyl)ethyl]-N-methylazepan-4-amine
CID 107172162
[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]azanium
CID 7047685

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine (CID 107172067) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine is CC(c1ccc2c(c1)OCCO2)N(C)C1CCCNCC1.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine?
The InChIKey is PBEHRHGQQYAYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-13(19(2)15-4-3-8-18-9-7-15)14-5-6-16-17(12-14)21-11-10-20-16/h5-6,12-13,15,18H,3-4,7-11H2,1-2H3.
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine has a molecular weight of 290.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N-methylazepan-4-amine is sourced from PubChem (CID 107172067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).