N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine

C26H30BrNO2 — CID 66536671

IUPACN-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1ccc(Br)c(CNC(C)CCc2ccccc2)c1OCc1ccccc1C
InChIInChI=1S/C26H30BrNO2/c1-19-9-7-8-12-22(19)18-30-26-23(24(27)15-16-25(26)29-3)17-28-20(2)13-14-21-10-5-4-6-11-21/h4-12,15-16,20,28H,13-14,17-18H2,1-3H3
InChIKeyFGRHYSGAEROVSG-UHFFFAOYSA-N
MW468.44 g/mol
LogP6.46
Rot. Bonds10

About N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine

N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 66536671) has the molecular formula C26H30BrNO2 and a molecular weight of 468.44 g/mol. Its IUPAC name is N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
PubChem CID66536671
Molecular FormulaC26H30BrNO2
Molecular Weight468.44 g/mol
Exact Mass467.15
IUPAC NameN-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1ccc(Br)c(CNC(C)CCc2ccccc2)c1OCc1ccccc1C
InChIInChI=1S/C26H30BrNO2/c1-19-9-7-8-12-22(19)18-30-26-23(24(27)15-16-25(26)29-3)17-28-20(2)13-14-21-10-5-4-6-11-21/h4-12,15-16,20,28H,13-14,17-18H2,1-3H3
InChIKeyFGRHYSGAEROVSG-UHFFFAOYSA-N
XLogP6.46
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.44
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine with MolForge

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Related Compounds

N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-2-phenylethanamine
CID 66536633
2-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66536642
N-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine
CID 66536432
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 66536692
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-1-phenylethanamine
CID 66535464
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-2-pyridin-2-yloxyethanamine
CID 66536702
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine
CID 66536655
(2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51991300
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211113
1-(6-bromo-3-methoxy-2-phenylmethoxyphenyl)-N-methylmethanamine
CID 66535502
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66536162
4-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 66544073

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine (CID 66536671) is N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine is COc1ccc(Br)c(CNC(C)CCc2ccccc2)c1OCc1ccccc1C.
What is the InChIKey of N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is FGRHYSGAEROVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrNO2/c1-19-9-7-8-12-22(19)18-30-26-23(24(27)15-16-25(26)29-3)17-28-20(2)13-14-21-10-5-4-6-11-21/h4-12,15-16,20,28H,13-14,17-18H2,1-3H3.
What are the key properties of N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine?
N-[[6-bromo-3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 468.44 g/mol, XLogP of 6.46, 10 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-[(2-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 66536671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).