N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine

C20H24BrCl2NO2 — CID 66536990

IUPACN-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
SMILESCCCCCNCc1c(Br)ccc(OC)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24BrCl2NO2/c1-3-4-5-10-24-12-15-16(21)7-9-19(25-2)20(15)26-13-14-6-8-17(22)18(23)11-14/h6-9,11,24H,3-5,10,12-13H2,1-2H3
InChIKeyFKMOKXAOBDTNQX-UHFFFAOYSA-N
MW461.23 g/mol
LogP6.62
Rot. Bonds10

About N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine

N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine (PubChem CID 66536990) has the molecular formula C20H24BrCl2NO2 and a molecular weight of 461.23 g/mol. Its IUPAC name is N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
PubChem CID66536990
Molecular FormulaC20H24BrCl2NO2
Molecular Weight461.23 g/mol
Exact Mass459.04
IUPAC NameN-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
SMILESCCCCCNCc1c(Br)ccc(OC)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H24BrCl2NO2/c1-3-4-5-10-24-12-15-16(21)7-9-19(25-2)20(15)26-13-14-6-8-17(22)18(23)11-14/h6-9,11,24H,3-5,10,12-13H2,1-2H3
InChIKeyFKMOKXAOBDTNQX-UHFFFAOYSA-N
XLogP6.62
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.23
LogP ≤ 56.62
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

3-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-1-ol
CID 66537016
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 66536962
N-[[6-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine
CID 66536502
N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine
CID 66536578
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]pentan-1-amine
CID 66537363
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66536958
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536858
N-[(6-bromo-2,3-dimethoxyphenyl)methyl]octan-1-amine
CID 66537434
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-fluoroaniline
CID 66543744
N-[(6-bromo-3-methoxy-2-propoxyphenyl)methyl]butan-1-amine
CID 66537181
N-[[6-bromo-2-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]ethanamine
CID 66535976
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-propyltetrazol-5-amine
CID 66543501

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine?
The IUPAC name of N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine (CID 66536990) is N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine.
What is the SMILES notation for N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine?
The canonical SMILES for N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine is CCCCCNCc1c(Br)ccc(OC)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine?
The InChIKey is FKMOKXAOBDTNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrCl2NO2/c1-3-4-5-10-24-12-15-16(21)7-9-19(25-2)20(15)26-13-14-6-8-17(22)18(23)11-14/h6-9,11,24H,3-5,10,12-13H2,1-2H3.
What are the key properties of N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine?
N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine has a molecular weight of 461.23 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]pentan-1-amine is sourced from PubChem (CID 66536990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).