N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine

C24H26BrNO2 — CID 66536162

IUPACN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESCOc1ccc(Br)c(CNC(C)c2ccccc2)c1OCc1cccc(C)c1
InChIInChI=1S/C24H26BrNO2/c1-17-8-7-9-19(14-17)16-28-24-21(22(25)12-13-23(24)27-3)15-26-18(2)20-10-5-4-6-11-20/h4-14,18,26H,15-16H2,1-3H3
InChIKeyNJCJPGIUEWOIJY-UHFFFAOYSA-N
MW440.38 g/mol
LogP6.20
Rot. Bonds8

About N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine

N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine (PubChem CID 66536162) has the molecular formula C24H26BrNO2 and a molecular weight of 440.38 g/mol. Its IUPAC name is N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
PubChem CID66536162
Molecular FormulaC24H26BrNO2
Molecular Weight440.38 g/mol
Exact Mass439.11
IUPAC NameN-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
SMILESCOc1ccc(Br)c(CNC(C)c2ccccc2)c1OCc1cccc(C)c1
InChIInChI=1S/C24H26BrNO2/c1-17-8-7-9-19(14-17)16-28-24-21(22(25)12-13-23(24)27-3)15-26-18(2)20-10-5-4-6-11-20/h4-14,18,26H,15-16H2,1-3H3
InChIKeyNJCJPGIUEWOIJY-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

N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-phenylethanamine
CID 66535464
N-[[2-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66535024
(1R)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994225
(1S)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994223
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-2-ylmethanamine
CID 66536664
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66536682
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2H-tetrazol-5-amine
CID 66544175
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544069
1-(6-bromo-3-methoxy-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 66535502
N-[3-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]phenyl]-3-methylbutanamide
CID 66544402
4-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-2-chlorobenzoic acid
CID 66543848
(1R)-N-[[3-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51993062

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The IUPAC name of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine (CID 66536162) is N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine.
What is the SMILES notation for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The canonical SMILES for N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine is COc1ccc(Br)c(CNC(C)c2ccccc2)c1OCc1cccc(C)c1.
What is the InChIKey of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
The InChIKey is NJCJPGIUEWOIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrNO2/c1-17-8-7-9-19(14-17)16-28-24-21(22(25)12-13-23(24)27-3)15-26-18(2)20-10-5-4-6-11-20/h4-14,18,26H,15-16H2,1-3H3.
What are the key properties of N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine?
N-[[6-bromo-3-methoxy-2-[(3-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-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 66536162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).