N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine

C19H22BrCl2NO2 — CID 17056821

IUPACN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
SMILESCOc1cc(CNC(C)(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22BrCl2NO2/c1-19(2,3)23-10-13-7-14(20)18(17(9-13)24-4)25-11-12-5-6-15(21)16(22)8-12/h5-9,23H,10-11H2,1-4H3
InChIKeyOFAPLDXVRICVSZ-UHFFFAOYSA-N
MW447.20 g/mol
LogP6.23
Rot. Bonds6

About N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine (PubChem CID 17056821) has the molecular formula C19H22BrCl2NO2 and a molecular weight of 447.20 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
PubChem CID17056821
Molecular FormulaC19H22BrCl2NO2
Molecular Weight447.20 g/mol
Exact Mass445.02
IUPAC NameN-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
SMILESCOc1cc(CNC(C)(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22BrCl2NO2/c1-19(2,3)23-10-13-7-14(20)18(17(9-13)24-4)25-11-12-5-6-15(21)16(22)8-12/h5-9,23H,10-11H2,1-4H3
InChIKeyOFAPLDXVRICVSZ-UHFFFAOYSA-N
XLogP6.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.20
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 17056835
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 3546377
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721356
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 17056841
3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058778
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 17056925
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953
4-[[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056900
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056886
4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058449
3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol
CID 170887606

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine (CID 17056821) is N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine is COc1cc(CNC(C)(C)C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is OFAPLDXVRICVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrCl2NO2/c1-19(2,3)23-10-13-7-14(20)18(17(9-13)24-4)25-11-12-5-6-15(21)16(22)8-12/h5-9,23H,10-11H2,1-4H3.
What are the key properties of N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine?
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 447.20 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 17056821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).