N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride

C23H25BrClNO2 — CID 2951360

IUPACN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
SMILESCOc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C23H24BrNO2.ClH/c1-17(20-11-7-4-8-12-20)25-15-19-13-21(24)23(22(14-19)26-2)27-16-18-9-5-3-6-10-18;/h3-14,17,25H,15-16H2,1-2H3;1H
InChIKeyIQZOHFYROIXDNX-UHFFFAOYSA-N
MW462.82 g/mol
LogP6.31
Rot. Bonds8

About N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride (PubChem CID 2951360) has the molecular formula C23H25BrClNO2 and a molecular weight of 462.82 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
PubChem CID2951360
Molecular FormulaC23H25BrClNO2
Molecular Weight462.82 g/mol
Exact Mass461.08
IUPAC NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride
SMILESCOc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccccc1.Cl
InChIInChI=1S/C23H24BrNO2.ClH/c1-17(20-11-7-4-8-12-20)25-15-19-13-21(24)23(22(14-19)26-2)27-16-18-9-5-3-6-10-18;/h3-14,17,25H,15-16H2,1-2H3;1H
InChIKeyIQZOHFYROIXDNX-UHFFFAOYSA-N
XLogP6.31
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.82
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride?
The IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride (CID 2951360) is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride is COc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride?
The InChIKey is IQZOHFYROIXDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO2.ClH/c1-17(20-11-7-4-8-12-20)25-15-19-13-21(24)23(22(14-19)26-2)27-16-18-9-5-3-6-10-18;/h3-14,17,25H,15-16H2,1-2H3;1H.
What are the key properties of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride?
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride has a molecular weight of 462.82 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-1-phenylethanamine;hydrochloride is sourced from PubChem (CID 2951360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).