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

C23H22BrNO4 — CID 66544872

IUPACN-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine
SMILESCOc1cc(CNc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C23H22BrNO4/c1-15-3-5-16(6-4-15)13-27-23-11-19(24)17(9-21(23)26-2)12-25-18-7-8-20-22(10-18)29-14-28-20/h3-11,25H,12-14H2,1-2H3
InChIKeyVDJUEIBQTQBWRK-UHFFFAOYSA-N
MW456.34 g/mol
LogP5.69
Rot. Bonds7

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

N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine (PubChem CID 66544872) has the molecular formula C23H22BrNO4 and a molecular weight of 456.34 g/mol. Its IUPAC name is N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine
PubChem CID66544872
Molecular FormulaC23H22BrNO4
Molecular Weight456.34 g/mol
Exact Mass455.07
IUPAC NameN-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine
SMILESCOc1cc(CNc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C23H22BrNO4/c1-15-3-5-16(6-4-15)13-27-23-11-19(24)17(9-21(23)26-2)12-25-18-7-8-20-22(10-18)29-14-28-20/h3-11,25H,12-14H2,1-2H3
InChIKeyVDJUEIBQTQBWRK-UHFFFAOYSA-N
XLogP5.69
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66541854
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-chloroaniline
CID 66544478
N-[(2-chloro-5-methoxy-4-phenylmethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 66539811
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-5-bromo-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535207
4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66544482
ethyl 4-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoate
CID 66544714
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 1378416
N-[[2-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-methylaniline
CID 66540113
2-[4-[(1,3-benzodioxol-5-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66525721
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine
CID 66534484
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544716
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine
CID 66534334

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine (CID 66544872) is N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine is COc1cc(CNc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccc(C)cc1.
What is the InChIKey of N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine?
The InChIKey is VDJUEIBQTQBWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrNO4/c1-15-3-5-16(6-4-15)13-27-23-11-19(24)17(9-21(23)26-2)12-25-18-7-8-20-22(10-18)29-14-28-20/h3-11,25H,12-14H2,1-2H3.
What are the key properties of N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine?
N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine has a molecular weight of 456.34 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 66544872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).