1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine

C18H21NO5 — CID 2249573

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
SMILESCOc1cc(OC)c(OC)cc1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO5/c1-20-15-8-17(22-3)16(21-2)7-13(15)10-19-9-12-4-5-14-18(6-12)24-11-23-14/h4-8,19H,9-11H2,1-3H3
InChIKeyMIOHSDYFTPOXGZ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.73
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine (PubChem CID 2249573) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
PubChem CID2249573
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
SMILESCOc1cc(OC)c(OC)cc1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H21NO5/c1-20-15-8-17(22-3)16(21-2)7-13(15)10-19-9-12-4-5-14-18(6-12)24-11-23-14/h4-8,19H,9-11H2,1-3H3
InChIKeyMIOHSDYFTPOXGZ-UHFFFAOYSA-N
XLogP2.73
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine (CID 2249573) is 1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine is COc1cc(OC)c(OC)cc1CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine?
The InChIKey is MIOHSDYFTPOXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-20-15-8-17(22-3)16(21-2)7-13(15)10-19-9-12-4-5-14-18(6-12)24-11-23-14/h4-8,19H,9-11H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine has a molecular weight of 331.37 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 2249573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).