N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride

C19H23BrCl3NO2 — CID 155971329

IUPACN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1.Cl
InChIInChI=1S/C19H22BrCl2NO2.ClH/c1-3-4-7-23-11-13-8-16(20)19(18(9-13)24-2)25-12-14-5-6-15(21)10-17(14)22;/h5-6,8-10,23H,3-4,7,11-12H2,1-2H3;1H
InChIKeyIDKKXJCYQUGNFA-UHFFFAOYSA-N
MW483.66 g/mol
LogP6.66
Rot. Bonds9

About N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride

N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride (PubChem CID 155971329) has the molecular formula C19H23BrCl3NO2 and a molecular weight of 483.66 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
PubChem CID155971329
Molecular FormulaC19H23BrCl3NO2
Molecular Weight483.66 g/mol
Exact Mass481.00
IUPAC NameN-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
SMILESCCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1.Cl
InChIInChI=1S/C19H22BrCl2NO2.ClH/c1-3-4-7-23-11-13-8-16(20)19(18(9-13)24-2)25-12-14-5-6-15(21)10-17(14)22;/h5-6,8-10,23H,3-4,7,11-12H2,1-2H3;1H
InChIKeyIDKKXJCYQUGNFA-UHFFFAOYSA-N
XLogP6.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 56.66
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-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291105
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291021
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289857
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291064
1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294719
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724090
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289467
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17294716
1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211926
N-[(3-bromo-4,5-dimethoxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209764
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289443
2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]ethanol
CID 2200479

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride (CID 155971329) is N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride is CCCCNCc1cc(Br)c(OCc2ccc(Cl)cc2Cl)c(OC)c1.Cl.
What is the InChIKey of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride?
The InChIKey is IDKKXJCYQUGNFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrCl2NO2.ClH/c1-3-4-7-23-11-13-8-16(20)19(18(9-13)24-2)25-12-14-5-6-15(21)10-17(14)22;/h5-6,8-10,23H,3-4,7,11-12H2,1-2H3;1H.
What are the key properties of N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride?
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride has a molecular weight of 483.66 g/mol, XLogP of 6.66, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 155971329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).