N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine

C25H27BrClNO2 — CID 66534366

IUPACN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1cc(CNC(C)CCc2ccccc2)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H27BrClNO2/c1-18(8-9-19-6-4-3-5-7-19)28-16-21-14-24(29-2)25(15-23(21)26)30-17-20-10-12-22(27)13-11-20/h3-7,10-15,18,28H,8-9,16-17H2,1-2H3
InChIKeyYEIZOWFOOXQWFT-UHFFFAOYSA-N
MW488.85 g/mol
LogP6.80
Rot. Bonds10

About N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine

N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine (PubChem CID 66534366) has the molecular formula C25H27BrClNO2 and a molecular weight of 488.85 g/mol. Its IUPAC name is N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
PubChem CID66534366
Molecular FormulaC25H27BrClNO2
Molecular Weight488.85 g/mol
Exact Mass487.09
IUPAC NameN-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
SMILESCOc1cc(CNC(C)CCc2ccccc2)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H27BrClNO2/c1-18(8-9-19-6-4-3-5-7-19)28-16-21-14-24(29-2)25(15-23(21)26)30-17-20-10-12-22(27)13-11-20/h3-7,10-15,18,28H,8-9,16-17H2,1-2H3
InChIKeyYEIZOWFOOXQWFT-UHFFFAOYSA-N
XLogP6.80
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.85
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine
CID 66529561
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211095
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]-4-phenylbutan-2-amine
CID 66535562
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211168
N-[(5-chloro-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211455
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(4-fluorophenyl)ethanamine
CID 66534407
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211413
N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine
CID 66534333
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 66534349
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 66534473
N-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 66534264
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]prop-2-en-1-amine
CID 66534386

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The IUPAC name of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine (CID 66534366) is N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine.
What is the SMILES notation for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The canonical SMILES for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine is COc1cc(CNC(C)CCc2ccccc2)c(Br)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
The InChIKey is YEIZOWFOOXQWFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrClNO2/c1-18(8-9-19-6-4-3-5-7-19)28-16-21-14-24(29-2)25(15-23(21)26)30-17-20-10-12-22(27)13-11-20/h3-7,10-15,18,28H,8-9,16-17H2,1-2H3.
What are the key properties of N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine?
N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine has a molecular weight of 488.85 g/mol, XLogP of 6.80, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-4-phenylbutan-2-amine is sourced from PubChem (CID 66534366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).