N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine

C24H26BrNO2 — CID 66534985

IUPACN-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESCOc1cc(CNC(C)c2ccccc2)c(Br)cc1OCc1ccccc1C
InChIInChI=1S/C24H26BrNO2/c1-17-9-7-8-12-20(17)16-28-24-14-22(25)21(13-23(24)27-3)15-26-18(2)19-10-5-4-6-11-19/h4-14,18,26H,15-16H2,1-3H3
InChIKeyXRRCVVCZHMQZPJ-UHFFFAOYSA-N
MW440.38 g/mol
LogP6.20
Rot. Bonds8

About N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine

N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine (PubChem CID 66534985) has the molecular formula C24H26BrNO2 and a molecular weight of 440.38 g/mol. Its IUPAC name is N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
PubChem CID66534985
Molecular FormulaC24H26BrNO2
Molecular Weight440.38 g/mol
Exact Mass439.11
IUPAC NameN-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESCOc1cc(CNC(C)c2ccccc2)c(Br)cc1OCc1ccccc1C
InChIInChI=1S/C24H26BrNO2/c1-17-9-7-8-12-20(17)16-28-24-14-22(25)21(13-23(24)27-3)15-26-18(2)19-10-5-4-6-11-19/h4-14,18,26H,15-16H2,1-3H3
InChIKeyXRRCVVCZHMQZPJ-UHFFFAOYSA-N
XLogP6.20
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.38
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-phenylethanamine
CID 78950351
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66535051
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66535024
(1S)-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51990570
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methylsulfanylbutanoic acid
CID 66534930
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methoxyaniline
CID 66545038
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66535129
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 66535002
N-[(2-bromo-5-ethoxy-4-propoxyphenyl)methyl]-1-phenylethanamine
CID 2949641
2-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 66534988
5-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]pentan-1-ol
CID 66534890

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The IUPAC name of N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine (CID 66534985) is N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine.
What is the SMILES notation for N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The canonical SMILES for N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine is COc1cc(CNC(C)c2ccccc2)c(Br)cc1OCc1ccccc1C.
What is the InChIKey of N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The InChIKey is XRRCVVCZHMQZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO2/c1-17-9-7-8-12-20(17)16-28-24-14-22(25)21(13-23(24)27-3)15-26-18(2)19-10-5-4-6-11-19/h4-14,18,26H,15-16H2,1-3H3.
What are the key properties of N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine has a molecular weight of 440.38 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 66534985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).