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

C24H25NO4 — CID 4719538

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccccc1C
InChIInChI=1S/C24H25NO4/c1-17-5-3-4-6-20(17)15-27-21-9-7-18(11-23(21)26-2)13-25-14-19-8-10-22-24(12-19)29-16-28-22/h3-12,25H,13-16H2,1-2H3
InChIKeyYXQLDWJERDLDBC-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.60
Rot. Bonds8

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

1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine (PubChem CID 4719538) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
PubChem CID4719538
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccccc1C
InChIInChI=1S/C24H25NO4/c1-17-5-3-4-6-20(17)15-27-21-9-7-18(11-23(21)26-2)13-25-14-19-8-10-22-24(12-19)29-16-28-22/h3-12,25H,13-16H2,1-2H3
InChIKeyYXQLDWJERDLDBC-UHFFFAOYSA-N
XLogP4.60
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine with MolForge

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Related Compounds

1,3-benzodioxol-5-ylmethyl-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]azanium
CID 7458556
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724176
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 4719506
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;hydrochloride
CID 6457612
1-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 2997399
N',N'-diethyl-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]ethane-1,2-diamine
CID 4719869
4-[[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17294229
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine
CID 66534334
2-[2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17294316
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine;hydrochloride
CID 17210568
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 2997355
N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]cyclopentanamine;hydrochloride
CID 17293728

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine (CID 4719538) is 1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine is COc1cc(CNCc2ccc3c(c2)OCO3)ccc1OCc1ccccc1C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine?
The InChIKey is YXQLDWJERDLDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO4/c1-17-5-3-4-6-20(17)15-27-21-9-7-18(11-23(21)26-2)13-25-14-19-8-10-22-24(12-19)29-16-28-22/h3-12,25H,13-16H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine has a molecular weight of 391.47 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine is sourced from PubChem (CID 4719538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).