(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol

C20H25BrClNO3 — CID 27236206

IUPAC(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CN[C@H](CC)CO)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H25BrClNO3/c1-3-17(12-24)23-11-15-9-18(21)20(19(10-15)25-4-2)26-13-14-5-7-16(22)8-6-14/h5-10,17,23-24H,3-4,11-13H2,1-2H3/t17-/m1/s1
InChIKeyBXZDUXVDGNVQCI-QGZVFWFLSA-N
MW442.78 g/mol
LogP4.94
Rot. Bonds10

About (2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol

(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol (PubChem CID 27236206) has the molecular formula C20H25BrClNO3 and a molecular weight of 442.78 g/mol. Its IUPAC name is (2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
PubChem CID27236206
Molecular FormulaC20H25BrClNO3
Molecular Weight442.78 g/mol
Exact Mass441.07
IUPAC Name(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CN[C@H](CC)CO)cc(Br)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C20H25BrClNO3/c1-3-17(12-24)23-11-15-9-18(21)20(19(10-15)25-4-2)26-13-14-5-7-16(22)8-6-14/h5-10,17,23-24H,3-4,11-13H2,1-2H3/t17-/m1/s1
InChIKeyBXZDUXVDGNVQCI-QGZVFWFLSA-N
XLogP4.94
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.78
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol with MolForge

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Related Compounds

(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 27236202
(2R)-2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 27236210
(2S)-N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-2-amine
CID 27235765
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 4716038
(2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 51994496
(2S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol
CID 40726401
2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 17290191
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
(2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51994305
2-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716048
(2S)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 51995108
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4722188

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
The IUPAC name of (2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol (CID 27236206) is (2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
The canonical SMILES for (2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol is CCOc1cc(CN[C@H](CC)CO)cc(Br)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
The InChIKey is BXZDUXVDGNVQCI-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H25BrClNO3/c1-3-17(12-24)23-11-15-9-18(21)20(19(10-15)25-4-2)26-13-14-5-7-16(22)8-6-14/h5-10,17,23-24H,3-4,11-13H2,1-2H3/t17-/m1/s1.
What are the key properties of (2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol has a molecular weight of 442.78 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol is sourced from PubChem (CID 27236206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).