1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine

C16H23NO3 — CID 117444632

IUPAC1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine
SMILESCOCc1cc2c(cc1C1(N)CCCCC1)OCCO2
InChIInChI=1S/C16H23NO3/c1-18-11-12-9-14-15(20-8-7-19-14)10-13(12)16(17)5-3-2-4-6-16/h9-10H,2-8,11,17H2,1H3
InChIKeyTUXYPLXDZWZGTH-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.72
Rot. Bonds3

About 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine

1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine (PubChem CID 117444632) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine.

Molecular Properties

Compound Name1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine
PubChem CID117444632
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine
SMILESCOCc1cc2c(cc1C1(N)CCCCC1)OCCO2
InChIInChI=1S/C16H23NO3/c1-18-11-12-9-14-15(20-8-7-19-14)10-13(12)16(17)5-3-2-4-6-16/h9-10H,2-8,11,17H2,1H3
InChIKeyTUXYPLXDZWZGTH-UHFFFAOYSA-N
XLogP2.72
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Ethoxy-3-methoxyphenyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3364645
1-[(3,4-Diethoxyphenyl)methyl]-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 3013964
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-amine
CID 3146111
1-((4-Ethylphenoxy)methyl)-1,2,3,4-tetrahydro-6,7-dimethoxyisoquinoline
CID 2770924
1-((4-Isopropylphenoxy)methyl)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
CID 2770925
1,4-Benzodioxan-6-ethylamine, alpha-phenyl-, hydrochloride
CID 27070
1,4-Benzodioxin-6-propanamine, 2,3-dihydro-alpha-phenyl-, hydrochloride
CID 56686
1,4-Benzodioxin-6-propanamine, 2,3-dihydro-alpha-(4-methoxyphenyl)-, hydrochloride
CID 56692
1,4-Benzodioxin-6-methanamine, 2,3-dihydro-N-methyl-alpha-(phenylmethyl)-, hydrochloride
CID 3076162
1,4-Benzodioxin-6-methanamine, 2,3-dihydro-N-methyl-alpha-(2-phenylethyl)-, hydrochloride
CID 3076212
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethan-1-amine hydrochloride
CID 43810651
2-(3,4-Dimethoxyphenyl)propan-2-amine
CID 3032233

Frequently Asked Questions

What is the IUPAC name of 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine?
The IUPAC name of 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine (CID 117444632) is 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine.
What is the SMILES notation for 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine?
The canonical SMILES for 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine is COCc1cc2c(cc1C1(N)CCCCC1)OCCO2.
What is the InChIKey of 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine?
The InChIKey is TUXYPLXDZWZGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-18-11-12-9-14-15(20-8-7-19-14)10-13(12)16(17)5-3-2-4-6-16/h9-10H,2-8,11,17H2,1H3.
What are the key properties of 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine?
1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine has a molecular weight of 277.36 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclohexan-1-amine is sourced from PubChem (CID 117444632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).