N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine

C20H26BrNO2 — CID 66535051

IUPACN-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCCC(C)NCc1cc(OC)c(OCc2ccccc2C)cc1Br
InChIInChI=1S/C20H26BrNO2/c1-5-15(3)22-12-17-10-19(23-4)20(11-18(17)21)24-13-16-9-7-6-8-14(16)2/h6-11,15,22H,5,12-13H2,1-4H3
InChIKeyBGSXRNDDOCGIKZ-UHFFFAOYSA-N
MW392.34 g/mol
LogP5.23
Rot. Bonds8

About N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine

N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine (PubChem CID 66535051) has the molecular formula C20H26BrNO2 and a molecular weight of 392.34 g/mol. Its IUPAC name is N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine.

Molecular Properties

Compound NameN-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
PubChem CID66535051
Molecular FormulaC20H26BrNO2
Molecular Weight392.34 g/mol
Exact Mass391.11
IUPAC NameN-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
SMILESCCC(C)NCc1cc(OC)c(OCc2ccccc2C)cc1Br
InChIInChI=1S/C20H26BrNO2/c1-5-15(3)22-12-17-10-19(23-4)20(11-18(17)21)24-13-16-9-7-6-8-14(16)2/h6-11,15,22H,5,12-13H2,1-4H3
InChIKeyBGSXRNDDOCGIKZ-UHFFFAOYSA-N
XLogP5.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.34
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 66534333
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 66534985
(2S)-N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51993745
(2S)-N-[[3-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51991300
N-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 66533142
(2S)-N-[[3-methoxy-2-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51988522
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232
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]-1-(4-methylphenyl)methanamine
CID 66535129
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]-1-pyridin-4-ylmethanamine
CID 66535002
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66543273

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine?
The IUPAC name of N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine (CID 66535051) is N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine.
What is the SMILES notation for N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine?
The canonical SMILES for N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine is CCC(C)NCc1cc(OC)c(OCc2ccccc2C)cc1Br.
What is the InChIKey of N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine?
The InChIKey is BGSXRNDDOCGIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrNO2/c1-5-15(3)22-12-17-10-19(23-4)20(11-18(17)21)24-13-16-9-7-6-8-14(16)2/h6-11,15,22H,5,12-13H2,1-4H3.
What are the key properties of N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine?
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine has a molecular weight of 392.34 g/mol, XLogP of 5.23, 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]butan-2-amine is sourced from PubChem (CID 66535051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).