(2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol

C18H20BrCl2NO3 — CID 51996976

IUPAC(2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
SMILESCOc1cc(CNC[C@H](C)O)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H20BrCl2NO3/c1-11(23)8-22-9-12-6-14(19)18(17(7-12)24-2)25-10-13-15(20)4-3-5-16(13)21/h3-7,11,22-23H,8-10H2,1-2H3/t11-/m0/s1
InChIKeyBLQDUVYISXZFOD-NSHDSACASA-N
MW449.17 g/mol
LogP4.81
Rot. Bonds8

About (2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol

(2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol (PubChem CID 51996976) has the molecular formula C18H20BrCl2NO3 and a molecular weight of 449.17 g/mol. Its IUPAC name is (2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
PubChem CID51996976
Molecular FormulaC18H20BrCl2NO3
Molecular Weight449.17 g/mol
Exact Mass447.00
IUPAC Name(2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
SMILESCOc1cc(CNC[C@H](C)O)cc(Br)c1OCc1c(Cl)cccc1Cl
InChIInChI=1S/C18H20BrCl2NO3/c1-11(23)8-22-9-12-6-14(19)18(17(7-12)24-2)25-10-13-15(20)4-3-5-16(13)21/h3-7,11,22-23H,8-10H2,1-2H3/t11-/m0/s1
InChIKeyBLQDUVYISXZFOD-NSHDSACASA-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 (2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996984
(2R)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propan-2-ol
CID 51997136
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
CID 17290404
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953
1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
(2R)-1-[[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 51996982
(2S)-N-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 51991371
[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methanamine
CID 60888896
1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294719
1-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716264
(2R)-1-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylamino]propan-2-ol
CID 51996876
(2S)-1-[[3-chloro-5-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]propan-2-ol
CID 7248523

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol?
The IUPAC name of (2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol (CID 51996976) is (2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol is COc1cc(CNC[C@H](C)O)cc(Br)c1OCc1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol?
The InChIKey is BLQDUVYISXZFOD-NSHDSACASA-N. The full InChI is InChI=1S/C18H20BrCl2NO3/c1-11(23)8-22-9-12-6-14(19)18(17(7-12)24-2)25-10-13-15(20)4-3-5-16(13)21/h3-7,11,22-23H,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol?
(2S)-1-[[3-bromo-4-[(2,6-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 (2S)-1-[[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol is sourced from PubChem (CID 51996976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).