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

C17H20BrNO2 — CID 102772906

IUPACN-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2cccc(OC)c2)c(Br)c1
InChIInChI=1S/C17H20BrNO2/c1-3-19-11-13-7-8-14(17(18)9-13)12-21-16-6-4-5-15(10-16)20-2/h4-10,19H,3,11-12H2,1-2H3
InChIKeyDFAUGEPXDQDWES-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.15
Rot. Bonds7

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

N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine (PubChem CID 102772906) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
PubChem CID102772906
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC NameN-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2cccc(OC)c2)c(Br)c1
InChIInChI=1S/C17H20BrNO2/c1-3-19-11-13-7-8-14(17(18)9-13)12-21-16-6-4-5-15(10-16)20-2/h4-10,19H,3,11-12H2,1-2H3
InChIKeyDFAUGEPXDQDWES-UHFFFAOYSA-N
XLogP4.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773019
N-[[3-bromo-4-[(3-iodophenoxy)methyl]phenyl]methyl]ethanamine
CID 102773297
N-[[3-bromo-4-[(3-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102774021
N-[[3-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 62453859
N-[[3-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329
3-[(2-bromo-4-methoxyphenyl)methoxy]phenol
CID 117221199
N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773758
N-[[4-[(3-ethoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 62442576
1-[3-bromo-4-[(3-methoxyphenyl)methoxymethyl]phenyl]-N-methylmethanamine
CID 102772273
N-[[3-bromo-4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]ethanamine
CID 102773976
N-[[3-bromo-4-[(2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 102772848
N-[[5-[(3-methoxyphenoxy)methyl]furan-2-yl]methyl]ethanamine
CID 62454887

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine (CID 102772906) is N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(COc2cccc(OC)c2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine?
The InChIKey is DFAUGEPXDQDWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-3-19-11-13-7-8-14(17(18)9-13)12-21-16-6-4-5-15(10-16)20-2/h4-10,19H,3,11-12H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine has a molecular weight of 350.26 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102772906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).