1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine

C17H19Br2NO — CID 107741740

IUPAC1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2cc(C)cc(C)c2)c(Br)c1
InChIInChI=1S/C17H19Br2NO/c1-11-4-12(2)6-14(5-11)10-21-17-15(18)7-13(9-20-3)8-16(17)19/h4-8,20H,9-10H2,1-3H3
InChIKeyKCVDBBOKDJTHGC-UHFFFAOYSA-N
MW413.15 g/mol
LogP5.13
Rot. Bonds5

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

1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine (PubChem CID 107741740) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
PubChem CID107741740
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC Name1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2cc(C)cc(C)c2)c(Br)c1
InChIInChI=1S/C17H19Br2NO/c1-11-4-12(2)6-14(5-11)10-21-17-15(18)7-13(9-20-3)8-16(17)19/h4-8,20H,9-10H2,1-3H3
InChIKeyKCVDBBOKDJTHGC-UHFFFAOYSA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741925
1-[3-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 61390155
1-[3,5-dibromo-4-[(2,6-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741928
1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741724
1-[3,5-dibromo-4-[(3,4-difluorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741707
1-[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741910
1-[3-bromo-5-methoxy-4-[(5-methyl-3-pyridinyl)methoxy]phenyl]-N-methylmethanamine
CID 102880382
1-[3,5-dibromo-4-(methoxymethoxy)phenyl]-N-methylmethanamine
CID 107741642
1-[3,5-dibromo-4-[(1-methylpyrazol-4-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741879
1-[3,5-dibromo-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-N-methylmethanamine
CID 107741782
1-[3,5-dibromo-4-(2-fluoroethoxy)phenyl]-N-methylmethanamine
CID 107741869
1-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741801

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine (CID 107741740) is 1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine is CNCc1cc(Br)c(OCc2cc(C)cc(C)c2)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine?
The InChIKey is KCVDBBOKDJTHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO/c1-11-4-12(2)6-14(5-11)10-21-17-15(18)7-13(9-20-3)8-16(17)19/h4-8,20H,9-10H2,1-3H3.
What are the key properties of 1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine?
1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine has a molecular weight of 413.15 g/mol, XLogP of 5.13, 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-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 107741740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).