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

C23H21BrClNO4 — CID 66534334

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H21BrClNO4/c1-27-21-9-17(12-26-11-15-6-7-20-22(8-15)30-14-29-20)18(24)10-23(21)28-13-16-4-2-3-5-19(16)25/h2-10,26H,11-14H2,1H3
InChIKeyRZLNNBMQMYBPIB-UHFFFAOYSA-N
MW490.78 g/mol
LogP5.71
Rot. Bonds8

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

1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine (PubChem CID 66534334) has the molecular formula C23H21BrClNO4 and a molecular weight of 490.78 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine
PubChem CID66534334
Molecular FormulaC23H21BrClNO4
Molecular Weight490.78 g/mol
Exact Mass489.03
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine
SMILESCOc1cc(CNCc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccccc1Cl
InChIInChI=1S/C23H21BrClNO4/c1-27-21-9-17(12-26-11-15-6-7-20-22(8-15)30-14-29-20)18(24)10-23(21)28-13-16-4-2-3-5-19(16)25/h2-10,26H,11-14H2,1H3
InChIKeyRZLNNBMQMYBPIB-UHFFFAOYSA-N
XLogP5.71
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.78
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 66533150
4-[[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid
CID 66534210
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534310
1-(1,3-benzodioxol-5-yl)-N-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]methanamine
CID 4719538
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 43220575
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66534294
1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride
CID 17212477
N-[(2-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine
CID 66535724
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 66534455
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66535129
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534295

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine (CID 66534334) is 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine is COc1cc(CNCc2ccc3c(c2)OCO3)c(Br)cc1OCc1ccccc1Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine?
The InChIKey is RZLNNBMQMYBPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClNO4/c1-27-21-9-17(12-26-11-15-6-7-20-22(8-15)30-14-29-20)18(24)10-23(21)28-13-16-4-2-3-5-19(16)25/h2-10,26H,11-14H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine has a molecular weight of 490.78 g/mol, XLogP of 5.71, 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-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine is sourced from PubChem (CID 66534334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).