1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine

C18H21NO5 — CID 30609570

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
SMILESCOc1cc(OC)c(CNCc2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C18H21NO5/c1-20-13-7-16(21-2)14(17(8-13)22-3)10-19-9-12-4-5-15-18(6-12)24-11-23-15/h4-8,19H,9-11H2,1-3H3
InChIKeyHWKHLSJDAKWGQA-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.73
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine (PubChem CID 30609570) 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-[(2,4,6-trimethoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
PubChem CID30609570
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
SMILESCOc1cc(OC)c(CNCc2ccc3c(c2)OCO3)c(OC)c1
InChIInChI=1S/C18H21NO5/c1-20-13-7-16(21-2)14(17(8-13)22-3)10-19-9-12-4-5-15-18(6-12)24-11-23-15/h4-8,19H,9-11H2,1-3H3
InChIKeyHWKHLSJDAKWGQA-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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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
1-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethoxyphenyl)propan-2-one
CID 46830515
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17056681
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;hydrochloride
CID 6457612
1-(1,3-benzodioxol-5-yl)-N-[(2-methoxy-4-pyridinyl)methyl]methanamine
CID 62991279
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 4718012
N-(1,3-benzodioxol-5-ylmethyl)-6,8-dimethoxyquinazolin-4-amine
CID 10065791
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]methanamine;hydrochloride
CID 47008068

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine (CID 30609570) is 1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine is COc1cc(OC)c(CNCc2ccc3c(c2)OCO3)c(OC)c1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine?
The InChIKey is HWKHLSJDAKWGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-20-13-7-16(21-2)14(17(8-13)22-3)10-19-9-12-4-5-15-18(6-12)24-11-23-15/h4-8,19H,9-11H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-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-[(2,4,6-trimethoxyphenyl)methyl]methanamine is sourced from PubChem (CID 30609570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).