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

C18H20BrCl2NO3 — CID 29187953

IUPAC(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
SMILESCOc1cc(CNC[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20BrCl2NO3/c1-11(23)8-22-9-13-5-14(19)18(17(7-13)24-2)25-10-12-3-4-15(20)16(21)6-12/h3-7,11,22-23H,8-10H2,1-2H3/t11-/m1/s1
InChIKeyQNHFJSCXMNBYCR-LLVKDONJSA-N
MW449.17 g/mol
LogP4.81
Rot. Bonds8

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

(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol (PubChem CID 29187953) has the molecular formula C18H20BrCl2NO3 and a molecular weight of 449.17 g/mol. Its IUPAC name is (2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
PubChem CID29187953
Molecular FormulaC18H20BrCl2NO3
Molecular Weight449.17 g/mol
Exact Mass447.00
IUPAC Name(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
SMILESCOc1cc(CNC[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20BrCl2NO3/c1-11(23)8-22-9-13-5-14(19)18(17(7-13)24-2)25-10-12-3-4-15(20)16(21)6-12/h3-7,11,22-23H,8-10H2,1-2H3/t11-/m1/s1
InChIKeyQNHFJSCXMNBYCR-LLVKDONJSA-N
XLogP4.81
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.17
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996976
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
CID 17290404
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-2-ol
CID 4719391
(2R)-1-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996982
1-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methylamino]propan-2-ol
CID 17057232
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 17209125
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056886
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 17056821
(2S)-1-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996984
N'-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 17056925

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol?
The IUPAC name of (2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol (CID 29187953) is (2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol?
The canonical SMILES for (2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol is COc1cc(CNC[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol?
The InChIKey is QNHFJSCXMNBYCR-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20BrCl2NO3/c1-11(23)8-22-9-13-5-14(19)18(17(7-13)24-2)25-10-12-3-4-15(20)16(21)6-12/h3-7,11,22-23H,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol?
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol has a molecular weight of 449.17 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol is sourced from PubChem (CID 29187953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).