3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol

C18H20BrCl2NO3 — CID 66537016

IUPAC3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol
SMILESCOc1ccc(Br)c(CNCCCO)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20BrCl2NO3/c1-24-17-6-4-14(19)13(10-22-7-2-8-23)18(17)25-11-12-3-5-15(20)16(21)9-12/h3-6,9,22-23H,2,7-8,10-11H2,1H3
InChIKeyXMCXHWBNUDUBRL-UHFFFAOYSA-N
MW449.17 g/mol
LogP4.82
Rot. Bonds9

About 3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol

3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol (PubChem CID 66537016) has the molecular formula C18H20BrCl2NO3 and a molecular weight of 449.17 g/mol. Its IUPAC name is 3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol.

Molecular Properties

Compound Name3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol
PubChem CID66537016
Molecular FormulaC18H20BrCl2NO3
Molecular Weight449.17 g/mol
Exact Mass447.00
IUPAC Name3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol
SMILESCOc1ccc(Br)c(CNCCCO)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H20BrCl2NO3/c1-24-17-6-4-14(19)13(10-22-7-2-8-23)18(17)25-11-12-3-5-15(20)16(21)9-12/h3-6,9,22-23H,2,7-8,10-11H2,1H3
InChIKeyXMCXHWBNUDUBRL-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

N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536990
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536858
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66536962
2-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]ethanol
CID 66536094
5-[[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]pentan-1-ol
CID 66535944
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline
CID 66543744
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66536958
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66535976
N-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538452
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine;dihydrochloride
CID 17056886
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66538646
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66536692

Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol?
The IUPAC name of 3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol (CID 66537016) is 3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol.
What is the SMILES notation for 3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol?
The canonical SMILES for 3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol is COc1ccc(Br)c(CNCCCO)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol?
The InChIKey is XMCXHWBNUDUBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrCl2NO3/c1-24-17-6-4-14(19)13(10-22-7-2-8-23)18(17)25-11-12-3-5-15(20)16(21)9-12/h3-6,9,22-23H,2,7-8,10-11H2,1H3.
What are the key properties of 3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol?
3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-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-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol is sourced from PubChem (CID 66537016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).