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

C17H20BrNO — CID 102773019

IUPACN-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2cccc(C)c2)c(Br)c1
InChIInChI=1S/C17H20BrNO/c1-3-19-11-14-7-8-15(17(18)10-14)12-20-16-6-4-5-13(2)9-16/h4-10,19H,3,11-12H2,1-2H3
InChIKeyGFDOEVPBCNBBLV-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.45
Rot. Bonds6

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

N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine (PubChem CID 102773019) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine
PubChem CID102773019
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC NameN-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(COc2cccc(C)c2)c(Br)c1
InChIInChI=1S/C17H20BrNO/c1-3-19-11-14-7-8-15(17(18)10-14)12-20-16-6-4-5-13(2)9-16/h4-10,19H,3,11-12H2,1-2H3
InChIKeyGFDOEVPBCNBBLV-UHFFFAOYSA-N
XLogP4.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-[(3-methoxyphenoxy)methyl]phenyl]methyl]ethanamine
CID 102772906
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-bromo-4-(methoxymethyl)phenyl]methyl]ethanamine
CID 102772329
N-[[3-(3-methylphenoxy)phenyl]methyl]ethanamine
CID 63942314
N-[[3-bromo-4-[(5-chloro-2-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773758
2-bromo-1-methyl-4-[(3-methylphenoxy)methyl]benzene
CID 117221819
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-[[2-[(3-methylphenoxy)methyl]furan-3-yl]methyl]ethanamine
CID 62452706
1-[3-bromo-4-[(3,4-dimethylphenoxy)methyl]phenyl]-N-methylmethanamine
CID 102773000
N-[[3-[(3-chlorophenoxy)methyl]-4-fluorophenyl]methyl]ethanamine
CID 107457482

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine (CID 102773019) is N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine is CCNCc1ccc(COc2cccc(C)c2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine?
The InChIKey is GFDOEVPBCNBBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-19-11-14-7-8-15(17(18)10-14)12-20-16-6-4-5-13(2)9-16/h4-10,19H,3,11-12H2,1-2H3.
What are the key properties of N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine?
N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine has a molecular weight of 334.26 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 102773019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).