N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine

C17H19Br2NO — CID 102773976

IUPACN-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C17H19Br2NO/c1-2-20-10-14-3-6-15(17(19)9-14)12-21-11-13-4-7-16(18)8-5-13/h3-9,20H,2,10-12H2,1H3
InChIKeyPKICEDIOOJNUJT-UHFFFAOYSA-N
MW413.15 g/mol
LogP5.04
Rot. Bonds7

About N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine

N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine (PubChem CID 102773976) has the molecular formula C17H19Br2NO and a molecular weight of 413.15 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
PubChem CID102773976
Molecular FormulaC17H19Br2NO
Molecular Weight413.15 g/mol
Exact Mass410.98
IUPAC NameN-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COCc2ccc(Br)cc2)c(Br)c1
InChIInChI=1S/C17H19Br2NO/c1-2-20-10-14-3-6-15(17(19)9-14)12-21-11-13-4-7-16(18)8-5-13/h3-9,20H,2,10-12H2,1H3
InChIKeyPKICEDIOOJNUJT-UHFFFAOYSA-N
XLogP5.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.15
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
CID 82831547
N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329
N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine
CID 103406158
N-[[3-bromo-4-(cyclohexylmethoxymethyl)phenyl]methyl]ethanamine
CID 102773481
N-[(3,4-dibromophenyl)methyl]ethanamine
CID 115692981
3-bromo-4-[(4-bromophenyl)methoxymethyl]benzohydrazide
CID 102774450
N-[[4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808490
N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102774021
N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 102772906
N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773019
N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102772848
N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine
CID 102773297

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine (CID 102773976) is N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine is CCNCc1ccc(COCc2ccc(Br)cc2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine?
The InChIKey is PKICEDIOOJNUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Br2NO/c1-2-20-10-14-3-6-15(17(19)9-14)12-21-11-13-4-7-16(18)8-5-13/h3-9,20H,2,10-12H2,1H3.
What are the key properties of N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine has a molecular weight of 413.15 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102773976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).