N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine

C17H20BrNO2 — CID 4716491

IUPACN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C17H20BrNO2/c1-3-19-11-14-9-15(18)17(16(10-14)20-2)21-12-13-7-5-4-6-8-13/h4-10,19H,3,11-12H2,1-2H3
InChIKeyQLFLBAOPQMMSDD-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.15
Rot. Bonds7

About N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine

N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine (PubChem CID 4716491) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
PubChem CID4716491
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC NameN-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine
SMILESCCNCc1cc(Br)c(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C17H20BrNO2/c1-3-19-11-14-9-15(18)17(16(10-14)20-2)21-12-13-7-5-4-6-8-13/h4-10,19H,3,11-12H2,1-2H3
InChIKeyQLFLBAOPQMMSDD-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

1-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]propan-2-ol
CID 4716208
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-diethylpropane-1,3-diamine;dihydrochloride
CID 17214953
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]ethanamine
CID 29227219
N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65365362
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 17292601
N'-[(3,5-dibromo-4-phenylmethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215806
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-methylaniline
CID 2192356
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526438
2-[[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylamino]acetic acid
CID 66528338
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 126117954

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine (CID 4716491) is N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine is CCNCc1cc(Br)c(OCc2ccccc2)c(OC)c1.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine?
The InChIKey is QLFLBAOPQMMSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-3-19-11-14-9-15(18)17(16(10-14)20-2)21-12-13-7-5-4-6-8-13/h4-10,19H,3,11-12H2,1-2H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine?
N-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)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-5-methoxy-4-phenylmethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 4716491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).