1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine

C19H19NO3 — CID 32556155

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
SMILESC#CCOc1ccccc1CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19NO3/c1-2-9-21-17-6-4-3-5-16(17)14-20-13-15-7-8-18-19(12-15)23-11-10-22-18/h1,3-8,12,20H,9-11,13-14H2
InChIKeyYIMSBAWNNDFGRJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.76
Rot. Bonds6

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine (PubChem CID 32556155) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
PubChem CID32556155
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
SMILESC#CCOc1ccccc1CNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H19NO3/c1-2-9-21-17-6-4-3-5-16(17)14-20-13-15-7-8-18-19(12-15)23-11-10-22-18/h1,3-8,12,20H,9-11,13-14H2
InChIKeyYIMSBAWNNDFGRJ-UHFFFAOYSA-N
XLogP2.76
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenol
CID 115603324
1-(3-methylphenyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28664190
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 28617291
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-naphthalen-2-ylmethanamine
CID 134033259
N-[(4-bromothiophen-2-yl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 60957191
2-[2-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenoxy]-N-tert-butylacetamide
CID 17053223
2-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]-6-fluorophenol
CID 115950991
N-(chloromethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 115262976
piperidin-1-yl-[4-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanone
CID 119164180
1-(6-propoxy-3-pyridinyl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 119125622
1-(1,3-benzodioxol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]methanamine
CID 3769404

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine (CID 32556155) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine is C#CCOc1ccccc1CNCc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine?
The InChIKey is YIMSBAWNNDFGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-2-9-21-17-6-4-3-5-16(17)14-20-13-15-7-8-18-19(12-15)23-11-10-22-18/h1,3-8,12,20H,9-11,13-14H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine has a molecular weight of 309.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine is sourced from PubChem (CID 32556155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).