N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride

C23H25BrClNO2 — CID 17292844

IUPACN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1.Cl
InChIInChI=1S/C23H24BrNO2.ClH/c1-26-22-10-7-18(8-11-22)13-14-25-16-20-15-21(24)9-12-23(20)27-17-19-5-3-2-4-6-19;/h2-12,15,25H,13-14,16-17H2,1H3;1H
InChIKeyUKHJETHWYYUCDI-UHFFFAOYSA-N
MW462.82 g/mol
LogP5.79
Rot. Bonds9

About N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (PubChem CID 17292844) has the molecular formula C23H25BrClNO2 and a molecular weight of 462.82 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
PubChem CID17292844
Molecular FormulaC23H25BrClNO2
Molecular Weight462.82 g/mol
Exact Mass461.08
IUPAC NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
SMILESCOc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1.Cl
InChIInChI=1S/C23H24BrNO2.ClH/c1-26-22-10-7-18(8-11-22)13-14-25-16-20-15-21(24)9-12-23(20)27-17-19-5-3-2-4-6-19;/h2-12,15,25H,13-14,16-17H2,1H3;1H
InChIKeyUKHJETHWYYUCDI-UHFFFAOYSA-N
XLogP5.79
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.82
LogP ≤ 55.79
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-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292866
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
4-[2-[(5-bromo-2-phenylmethoxyphenyl)methylamino]ethyl]benzenesulfonamide chloride
CID 53347420
1-[5-bromo-2-[(4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 60881982
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208055
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292781
2-(4-methoxyphenyl)-N-[[2-[(4-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 17054290
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716319
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]-1-(4-methoxyphenyl)methanamine;hydrochloride
CID 17332630
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]hexan-1-amine
CID 4716809
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126118057
2-[4-bromo-2-[[2-(4-methoxyphenyl)ethylamino]methyl]phenoxy]-N-tert-butylacetamide
CID 17053929

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (CID 17292844) is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is COc1ccc(CCNCc2cc(Br)ccc2OCc2ccccc2)cc1.Cl.
What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The InChIKey is UKHJETHWYYUCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO2.ClH/c1-26-22-10-7-18(8-11-22)13-14-25-16-20-15-21(24)9-12-23(20)27-17-19-5-3-2-4-6-19;/h2-12,15,25H,13-14,16-17H2,1H3;1H.
What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride has a molecular weight of 462.82 g/mol, XLogP of 5.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17292844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).