2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol

C19H22BrCl2NO3 — CID 17056835

IUPAC2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
SMILESCOc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22BrCl2NO3/c1-19(2,11-24)23-9-13-6-14(20)18(17(8-13)25-3)26-10-12-4-5-15(21)16(22)7-12/h4-8,23-24H,9-11H2,1-3H3
InChIKeyBKBURZSHWWOBDD-UHFFFAOYSA-N
MW463.20 g/mol
LogP5.20
Rot. Bonds8

About 2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol

2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol (PubChem CID 17056835) has the molecular formula C19H22BrCl2NO3 and a molecular weight of 463.20 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
PubChem CID17056835
Molecular FormulaC19H22BrCl2NO3
Molecular Weight463.20 g/mol
Exact Mass461.02
IUPAC Name2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol
SMILESCOc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H22BrCl2NO3/c1-19(2,11-24)23-9-13-6-14(20)18(17(8-13)25-3)26-10-12-4-5-15(21)16(22)7-12/h4-8,23-24H,9-11H2,1-3H3
InChIKeyBKBURZSHWWOBDD-UHFFFAOYSA-N
XLogP5.20
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.20
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 17056821
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
3-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-4-methoxybenzoic acid
CID 17058778
3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]propan-1-ol
CID 170887606
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 3546377
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]cyclopentanamine
CID 17056841
4-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 17058449
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 17056925
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056886
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289549

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol (CID 17056835) is 2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol is COc1cc(CNC(C)(C)CO)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol?
The InChIKey is BKBURZSHWWOBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrCl2NO3/c1-19(2,11-24)23-9-13-6-14(20)18(17(8-13)25-3)26-10-12-4-5-15(21)16(22)7-12/h4-8,23-24H,9-11H2,1-3H3.
What are the key properties of 2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol?
2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol has a molecular weight of 463.20 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 17056835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).