2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol

C21H28BrNO3 — CID 66533020

IUPAC2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CNC(CC)CO)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C21H28BrNO3/c1-4-18(13-24)23-12-17-10-20(25-5-2)21(11-19(17)22)26-14-16-8-6-15(3)7-9-16/h6-11,18,23-24H,4-5,12-14H2,1-3H3
InChIKeyGJJPGWSVSNXUGG-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.60
Rot. Bonds10

About 2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol

2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol (PubChem CID 66533020) has the molecular formula C21H28BrNO3 and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
PubChem CID66533020
Molecular FormulaC21H28BrNO3
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
SMILESCCOc1cc(CNC(CC)CO)c(Br)cc1OCc1ccc(C)cc1
InChIInChI=1S/C21H28BrNO3/c1-4-18(13-24)23-12-17-10-20(25-5-2)21(11-19(17)22)26-14-16-8-6-15(3)7-9-16/h6-11,18,23-24H,4-5,12-14H2,1-3H3
InChIKeyGJJPGWSVSNXUGG-UHFFFAOYSA-N
XLogP4.60
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol with MolForge

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Related Compounds

2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 17054960
(2S)-2-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 29186799
2-[[3-ethoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol;hydrochloride
CID 17054714
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclopropanamine
CID 66532962
2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol
CID 2990058
(2R)-2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 51675513
2-[(2-bromo-4-cyclopentyloxy-5-ethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2990057
2-[5-bromo-4-[(1-hydroxybutan-2-ylamino)methyl]-2-methoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 66535148
N-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 66532982
(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
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol?
The IUPAC name of 2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol (CID 66533020) is 2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol.
What is the SMILES notation for 2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol?
The canonical SMILES for 2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol is CCOc1cc(CNC(CC)CO)c(Br)cc1OCc1ccc(C)cc1.
What is the InChIKey of 2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol?
The InChIKey is GJJPGWSVSNXUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO3/c1-4-18(13-24)23-12-17-10-20(25-5-2)21(11-19(17)22)26-14-16-8-6-15(3)7-9-16/h6-11,18,23-24H,4-5,12-14H2,1-3H3.
What are the key properties of 2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol?
2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol has a molecular weight of 422.36 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol is sourced from PubChem (CID 66533020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).