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

C23H21Cl2NO4 — CID 4718006

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine
SMILESCOc1cccc(CNCc2ccc3c(c2)OCO3)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl2NO4/c1-27-21-4-2-3-16(23(21)28-13-17-6-7-18(24)10-19(17)25)12-26-11-15-5-8-20-22(9-15)30-14-29-20/h2-10,26H,11-14H2,1H3
InChIKeyYSYTWJYPALNCND-UHFFFAOYSA-N
MW446.33 g/mol
LogP5.60
Rot. Bonds8

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

1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine (PubChem CID 4718006) has the molecular formula C23H21Cl2NO4 and a molecular weight of 446.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine
PubChem CID4718006
Molecular FormulaC23H21Cl2NO4
Molecular Weight446.33 g/mol
Exact Mass445.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine
SMILESCOc1cccc(CNCc2ccc3c(c2)OCO3)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C23H21Cl2NO4/c1-27-21-4-2-3-16(23(21)28-13-17-6-7-18(24)10-19(17)25)12-26-11-15-5-8-20-22(9-15)30-14-29-20/h2-10,26H,11-14H2,1H3
InChIKeyYSYTWJYPALNCND-UHFFFAOYSA-N
XLogP5.60
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.33
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine (CID 4718006) is 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine is COc1cccc(CNCc2ccc3c(c2)OCO3)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine?
The InChIKey is YSYTWJYPALNCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2NO4/c1-27-21-4-2-3-16(23(21)28-13-17-6-7-18(24)10-19(17)25)12-26-11-15-5-8-20-22(9-15)30-14-29-20/h2-10,26H,11-14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine has a molecular weight of 446.33 g/mol, XLogP of 5.60, 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-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine is sourced from PubChem (CID 4718006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).