N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride

C26H31BrClNO3 — CID 17055364

IUPACN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(OC)cc2)cc(Br)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C26H30BrNO3.ClH/c1-4-30-25-16-22(17-28-14-13-20-9-11-23(29-3)12-10-20)15-24(27)26(25)31-18-21-7-5-19(2)6-8-21;/h5-12,15-16,28H,4,13-14,17-18H2,1-3H3;1H
InChIKeyPRVBEZPFSPSSOU-UHFFFAOYSA-N
MW520.90 g/mol
LogP6.50
Rot. Bonds11

About N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride

N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (PubChem CID 17055364) has the molecular formula C26H31BrClNO3 and a molecular weight of 520.90 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
PubChem CID17055364
Molecular FormulaC26H31BrClNO3
Molecular Weight520.90 g/mol
Exact Mass519.12
IUPAC NameN-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
SMILESCCOc1cc(CNCCc2ccc(OC)cc2)cc(Br)c1OCc1ccc(C)cc1.Cl
InChIInChI=1S/C26H30BrNO3.ClH/c1-4-30-25-16-22(17-28-14-13-20-9-11-23(29-3)12-10-20)15-24(27)26(25)31-18-21-7-5-19(2)6-8-21;/h5-12,15-16,28H,4,13-14,17-18H2,1-3H3;1H
InChIKeyPRVBEZPFSPSSOU-UHFFFAOYSA-N
XLogP6.50
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.90
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]propan-1-amine;hydrochloride
CID 17055334
N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17158148
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-methoxyphenyl)ethanamine
CID 4718599
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-3-methylbutan-1-amine
CID 17210645
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(2,4-dichlorophenyl)ethanamine;hydrochloride
CID 17209884
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4716320
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17055348
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-chlorophenyl)ethanamine;hydrochloride
CID 17208406
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 17055367
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-2-phenylethanamine;hydrochloride
CID 17292071
2-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]ethanol
CID 17054461
4-[2-[[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17292945

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride (CID 17055364) is N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride.
What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is CCOc1cc(CNCCc2ccc(OC)cc2)cc(Br)c1OCc1ccc(C)cc1.Cl.
What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
The InChIKey is PRVBEZPFSPSSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrNO3.ClH/c1-4-30-25-16-22(17-28-14-13-20-9-11-23(29-3)12-10-20)15-24(27)26(25)31-18-21-7-5-19(2)6-8-21;/h5-12,15-16,28H,4,13-14,17-18H2,1-3H3;1H.
What are the key properties of N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride?
N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride has a molecular weight of 520.90 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 17055364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).