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

C18H20BrCl2NO3 — CID 66534180

IUPAC3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol
SMILESCOc1cc(CNCCCO)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20BrCl2NO3/c1-24-17-7-13(10-22-5-2-6-23)15(19)9-18(17)25-11-12-3-4-14(20)8-16(12)21/h3-4,7-9,22-23H,2,5-6,10-11H2,1H3
InChIKeyUIDASFWMADDQNT-UHFFFAOYSA-N
MW449.17 g/mol
LogP4.82
Rot. Bonds9

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

3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol (PubChem CID 66534180) has the molecular formula C18H20BrCl2NO3 and a molecular weight of 449.17 g/mol. Its IUPAC name is 3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol
PubChem CID66534180
Molecular FormulaC18H20BrCl2NO3
Molecular Weight449.17 g/mol
Exact Mass447.00
IUPAC Name3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol
SMILESCOc1cc(CNCCCO)c(Br)cc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H20BrCl2NO3/c1-24-17-7-13(10-22-5-2-6-23)15(19)9-18(17)25-11-12-3-4-14(20)8-16(12)21/h3-4,7-9,22-23H,2,5-6,10-11H2,1H3
InChIKeyUIDASFWMADDQNT-UHFFFAOYSA-N
XLogP4.82
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.17
LogP ≤ 54.82
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

1-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 66534188
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 66534264
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534186
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]heptan-1-amine
CID 66532640
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-piperidin-4-ylmethanamine
CID 66538134
N-[4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]phenyl]acetamide
CID 66544585
2-[2-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66534836
N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66529661
N-[[2-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534876
5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 66534890
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine
CID 66534332
4-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzenesulfonamide
CID 66544745

Frequently Asked Questions

What is the IUPAC name of 3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol?
The IUPAC name of 3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol (CID 66534180) is 3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol is COc1cc(CNCCCO)c(Br)cc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol?
The InChIKey is UIDASFWMADDQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl2NO3/c1-24-17-7-13(10-22-5-2-6-23)15(19)9-18(17)25-11-12-3-4-14(20)8-16(12)21/h3-4,7-9,22-23H,2,5-6,10-11H2,1H3.
What are the key properties of 3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol?
3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol has a molecular weight of 449.17 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-1-ol is sourced from PubChem (CID 66534180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).