1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine

C21H25NO4 — CID 119123311

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine
SMILESC=CCc1cc(CNCc2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C21H25NO4/c1-4-5-17-10-16(12-20(23-2)21(17)24-3)14-22-13-15-6-7-18-19(11-15)26-9-8-25-18/h4,6-7,10-12,22H,1,5,8-9,13-14H2,2-3H3
InChIKeyNBANXQXOUNNKQK-UHFFFAOYSA-N
MW355.43 g/mol
LogP3.49
Rot. Bonds8

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine (PubChem CID 119123311) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine
PubChem CID119123311
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine
SMILESC=CCc1cc(CNCc2ccc3c(c2)OCCO3)cc(OC)c1OC
InChIInChI=1S/C21H25NO4/c1-4-5-17-10-16(12-20(23-2)21(17)24-3)14-22-13-15-6-7-18-19(11-15)26-9-8-25-18/h4,6-7,10-12,22H,1,5,8-9,13-14H2,2-3H3
InChIKeyNBANXQXOUNNKQK-UHFFFAOYSA-N
XLogP3.49
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]methyl]benzonitrile
CID 119123274
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;hydrochloride
CID 6457612
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057383
1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride
CID 6458347
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
N-[(4-ethoxy-3-methoxy-5-prop-2-enylphenyl)methyl]-1-(4-fluorophenyl)methanamine
CID 17213394
1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057253
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]cyclopentanamine
CID 119123293
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
1-(3,4-dimethoxy-5-prop-2-enylphenyl)-N-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]methanamine
CID 119123247
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 4714600

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine (CID 119123311) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine is C=CCc1cc(CNCc2ccc3c(c2)OCCO3)cc(OC)c1OC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine?
The InChIKey is NBANXQXOUNNKQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-4-5-17-10-16(12-20(23-2)21(17)24-3)14-22-13-15-6-7-18-19(11-15)26-9-8-25-18/h4,6-7,10-12,22H,1,5,8-9,13-14H2,2-3H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine has a molecular weight of 355.43 g/mol, XLogP of 3.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine is sourced from PubChem (CID 119123311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).