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

C20H25BrClNO3 — CID 4716038

IUPAC2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CNC(CC)CO)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C20H25BrClNO3/c1-3-16(12-24)23-11-14-9-17(21)20(19(10-14)25-4-2)26-13-15-7-5-6-8-18(15)22/h5-10,16,23-24H,3-4,11-13H2,1-2H3
InChIKeyOARNUIAHYZHDAT-UHFFFAOYSA-N
MW442.78 g/mol
LogP4.94
Rot. Bonds10

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

2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol (PubChem CID 4716038) has the molecular formula C20H25BrClNO3 and a molecular weight of 442.78 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
PubChem CID4716038
Molecular FormulaC20H25BrClNO3
Molecular Weight442.78 g/mol
Exact Mass441.07
IUPAC Name2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CNC(CC)CO)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C20H25BrClNO3/c1-3-16(12-24)23-11-14-9-17(21)20(19(10-14)25-4-2)26-13-15-7-5-6-8-18(15)22/h5-10,16,23-24H,3-4,11-13H2,1-2H3
InChIKeyOARNUIAHYZHDAT-UHFFFAOYSA-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

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Related Compounds

2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716004
(2R)-2-[[3-bromo-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51994305
(2S)-2-[[3-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 51994496
(2R)-2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 27236206
2-[2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethylamino]ethanol;dihydrochloride
CID 17295117
(2R)-2-[[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40726832
(2R)-2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 27236210
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]butan-1-ol
CID 4722188
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289549
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
(2S)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylamino]butan-1-ol
CID 29226823
2-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 66530649

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
The IUPAC name of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol (CID 4716038) is 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol.
What is the SMILES notation for 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
The canonical SMILES for 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol is CCOc1cc(CNC(CC)CO)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
The InChIKey is OARNUIAHYZHDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrClNO3/c1-3-16(12-24)23-11-14-9-17(21)20(19(10-14)25-4-2)26-13-15-7-5-6-8-18(15)22/h5-10,16,23-24H,3-4,11-13H2,1-2H3.
What are the key properties of 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol?
2-[[3-bromo-4-[(2-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 2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol is sourced from PubChem (CID 4716038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).