N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine

C20H25BrClNO2 — CID 66535206

IUPACN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
SMILESCOc1cc(CNCCC(C)C)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C20H25BrClNO2/c1-14(2)7-8-23-12-16-10-19(24-3)20(11-18(16)21)25-13-15-5-4-6-17(22)9-15/h4-6,9-11,14,23H,7-8,12-13H2,1-3H3
InChIKeyWUBSFTHQESNCHB-UHFFFAOYSA-N
MW426.78 g/mol
LogP5.83
Rot. Bonds9

About N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine

N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine (PubChem CID 66535206) has the molecular formula C20H25BrClNO2 and a molecular weight of 426.78 g/mol. Its IUPAC name is N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
PubChem CID66535206
Molecular FormulaC20H25BrClNO2
Molecular Weight426.78 g/mol
Exact Mass425.08
IUPAC NameN-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine
SMILESCOc1cc(CNCCC(C)C)c(Br)cc1OCc1cccc(Cl)c1
InChIInChI=1S/C20H25BrClNO2/c1-14(2)7-8-23-12-16-10-19(24-3)20(11-18(16)21)25-13-15-5-4-6-17(22)9-15/h4-6,9-11,14,23H,7-8,12-13H2,1-3H3
InChIKeyWUBSFTHQESNCHB-UHFFFAOYSA-N
XLogP5.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.78
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66535212
2-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethoxy]ethanol
CID 66535164
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-methylbutan-1-amine
CID 43220432
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66533485
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-thiophen-2-ylmethanamine
CID 66535171
2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-methylbutanoic acid
CID 66535246
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3,4-dichloroaniline
CID 66543369
3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
CID 66538715
4-amino-N-[2-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 66535235
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 66535078
N-[[2-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 66537683
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 66534264

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine (CID 66535206) is N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine is COc1cc(CNCCC(C)C)c(Br)cc1OCc1cccc(Cl)c1.
What is the InChIKey of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine?
The InChIKey is WUBSFTHQESNCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrClNO2/c1-14(2)7-8-23-12-16-10-19(24-3)20(11-18(16)21)25-13-15-5-4-6-17(22)9-15/h4-6,9-11,14,23H,7-8,12-13H2,1-3H3.
What are the key properties of N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine?
N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine has a molecular weight of 426.78 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 66535206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).