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1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine

C16H16Br2ClNO — CID 107741724

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2ccc(C)cc2Cl)c(Br)c1
InChIInChI=1S/C16H16Br2ClNO/c1-10-3-4-12(15(19)5-10)9-21-16-13(17)6-11(8-20-2)7-14(16)18/h3-7,20H,8-9H2,1-2H3
InChIKeyAUJZMWZRAZORSA-UHFFFAOYSA-N
MW433.57 g/mol
LogP5.47
Rot. Bonds5

About 1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine

1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine (PubChem CID 107741724) has the molecular formula C16H16Br2ClNO and a molecular weight of 433.57 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine
PubChem CID107741724
Molecular FormulaC16H16Br2ClNO
Molecular Weight433.57 g/mol
Exact Mass430.93
IUPAC Name1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2ccc(C)cc2Cl)c(Br)c1
InChIInChI=1S/C16H16Br2ClNO/c1-10-3-4-12(15(19)5-10)9-21-16-13(17)6-11(8-20-2)7-14(16)18/h3-7,20H,8-9H2,1-2H3
InChIKeyAUJZMWZRAZORSA-UHFFFAOYSA-N
XLogP5.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine (CID 107741724) is 1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine is CNCc1cc(Br)c(OCc2ccc(C)cc2Cl)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine?
The InChIKey is AUJZMWZRAZORSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2ClNO/c1-10-3-4-12(15(19)5-10)9-21-16-13(17)6-11(8-20-2)7-14(16)18/h3-7,20H,8-9H2,1-2H3.
What are the key properties of 1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine?
1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine has a molecular weight of 433.57 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 107741724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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