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1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine

C16H17Br2NO — CID 115960973

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

IUPAC1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cc(C)c1OCc1ccc(Br)cc1
InChIInChI=1S/C16H17Br2NO/c1-11-7-15(18)8-13(9-19-2)16(11)20-10-12-3-5-14(17)6-4-12/h3-8,19H,9-10H2,1-2H3
InChIKeyHKXDYBWIYUSKNG-UHFFFAOYSA-N
MW399.13 g/mol
LogP4.82
Rot. Bonds5

About 1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine

1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine (PubChem CID 115960973) has the molecular formula C16H17Br2NO and a molecular weight of 399.13 g/mol. Its IUPAC name is 1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
PubChem CID115960973
Molecular FormulaC16H17Br2NO
Molecular Weight399.13 g/mol
Exact Mass396.97
IUPAC Name1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)cc(C)c1OCc1ccc(Br)cc1
InChIInChI=1S/C16H17Br2NO/c1-11-7-15(18)8-13(9-19-2)16(11)20-10-12-3-5-14(17)6-4-12/h3-8,19H,9-10H2,1-2H3
InChIKeyHKXDYBWIYUSKNG-UHFFFAOYSA-N
XLogP4.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.13
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine (CID 115960973) is 1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine is CNCc1cc(Br)cc(C)c1OCc1ccc(Br)cc1.
What is the InChIKey of 1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine?
The InChIKey is HKXDYBWIYUSKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Br2NO/c1-11-7-15(18)8-13(9-19-2)16(11)20-10-12-3-5-14(17)6-4-12/h3-8,19H,9-10H2,1-2H3.
What are the key properties of 1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine?
1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine has a molecular weight of 399.13 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[(4-bromophenyl)methoxy]-3-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 115960973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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