N-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine

C17H20BrNO — CID 62460175

IUPACN-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(COc2ccc(C)cc2Br)c1
InChIInChI=1S/C17H20BrNO/c1-3-19-11-14-5-4-6-15(10-14)12-20-17-8-7-13(2)9-16(17)18/h4-10,19H,3,11-12H2,1-2H3
InChIKeyISQOUSCIDPXSMU-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.45
Rot. Bonds6

About N-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine

N-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine (PubChem CID 62460175) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is N-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine
PubChem CID62460175
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC NameN-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(COc2ccc(C)cc2Br)c1
InChIInChI=1S/C17H20BrNO/c1-3-19-11-14-5-4-6-15(10-14)12-20-17-8-7-13(2)9-16(17)18/h4-10,19H,3,11-12H2,1-2H3
InChIKeyISQOUSCIDPXSMU-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-[(2-methoxy-4-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 62449938
N-[[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 43278774
2-bromo-1-[(3-fluorophenyl)methoxy]-4-methylbenzene
CID 28533453
N-[[3-[(2-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 62452902
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63046886
3-[(2-bromo-4-methylphenoxy)methyl]benzamide
CID 28602474
N-[[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63499398
N'-[(3-bromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215801
2-(2-bromo-4-methylphenoxy)-N-ethylethanamine
CID 27186818
1-[3-[(2-bromo-4-chlorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 62459792
N-[[4-(2-bromo-4-methylphenoxy)-3,5-difluorophenyl]methyl]ethanamine
CID 63552938
N-ethyl-N'-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]propane-1,3-diamine
CID 17215636

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine (CID 62460175) is N-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine is CCNCc1cccc(COc2ccc(C)cc2Br)c1.
What is the InChIKey of N-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine?
The InChIKey is ISQOUSCIDPXSMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-19-11-14-5-4-6-15(10-14)12-20-17-8-7-13(2)9-16(17)18/h4-10,19H,3,11-12H2,1-2H3.
What are the key properties of N-[[3-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine?
N-[[3-[(2-bromo-4-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-[(2-bromo-4-methylphenoxy)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 62460175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).