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

C21H28BrNO3 — CID 66534890

IUPAC5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol
SMILESCOc1cc(CNCCCCCO)c(Br)cc1OCc1ccccc1C
InChIInChI=1S/C21H28BrNO3/c1-16-8-4-5-9-17(16)15-26-21-13-19(22)18(12-20(21)25-2)14-23-10-6-3-7-11-24/h4-5,8-9,12-13,23-24H,3,6-7,10-11,14-15H2,1-2H3
InChIKeyPGKGMLLLDYJSHZ-UHFFFAOYSA-N
MW422.36 g/mol
LogP4.60
Rot. Bonds11

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

5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol (PubChem CID 66534890) has the molecular formula C21H28BrNO3 and a molecular weight of 422.36 g/mol. Its IUPAC name is 5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol
PubChem CID66534890
Molecular FormulaC21H28BrNO3
Molecular Weight422.36 g/mol
Exact Mass421.13
IUPAC Name5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol
SMILESCOc1cc(CNCCCCCO)c(Br)cc1OCc1ccccc1C
InChIInChI=1S/C21H28BrNO3/c1-16-8-4-5-9-17(16)15-26-21-13-19(22)18(12-20(21)25-2)14-23-10-6-3-7-11-24/h4-5,8-9,12-13,23-24H,3,6-7,10-11,14-15H2,1-2H3
InChIKeyPGKGMLLLDYJSHZ-UHFFFAOYSA-N
XLogP4.60
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 66533162
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66535129
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66536692
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 66535002
N-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66530237
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol
CID 66534180
2-[2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 66538313
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66535051
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66534985
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66535078

Frequently Asked Questions

What is the IUPAC name of 5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol?
The IUPAC name of 5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol (CID 66534890) is 5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol.
What is the SMILES notation for 5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol?
The canonical SMILES for 5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol is COc1cc(CNCCCCCO)c(Br)cc1OCc1ccccc1C.
What is the InChIKey of 5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol?
The InChIKey is PGKGMLLLDYJSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrNO3/c1-16-8-4-5-9-17(16)15-26-21-13-19(22)18(12-20(21)25-2)14-23-10-6-3-7-11-24/h4-5,8-9,12-13,23-24H,3,6-7,10-11,14-15H2,1-2H3.
What are the key properties of 5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol?
5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol has a molecular weight of 422.36 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol is sourced from PubChem (CID 66534890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).