[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine

C17H20BrNO2 — CID 43626842

IUPAC[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine
SMILESCCOc1cc(CN)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C17H20BrNO2/c1-3-20-16-9-14(10-19)8-15(18)17(16)21-11-13-6-4-5-12(2)7-13/h4-9H,3,10-11,19H2,1-2H3
InChIKeyLIAJKFFJIQIXJZ-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.19
Rot. Bonds6

About [3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine

[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine (PubChem CID 43626842) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is [3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine
PubChem CID43626842
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine
SMILESCCOc1cc(CN)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C17H20BrNO2/c1-3-20-16-9-14(10-19)8-15(18)17(16)21-11-13-6-4-5-12(2)7-13/h4-9H,3,10-11,19H2,1-2H3
InChIKeyLIAJKFFJIQIXJZ-UHFFFAOYSA-N
XLogP4.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994225
(1S)-N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]-1-phenylethanamine
CID 51994223
3-bromo-N-carbamothioyl-5-ethoxy-4-[(3-methylphenyl)methoxy]benzamide
CID 132591262
1-(bromomethyl)-3-ethoxy-2-[(3-methylphenyl)methoxy]benzene
CID 43174682
[3-bromo-4-[(5-bromo-2-pyridinyl)methoxy]-5-ethoxyphenyl]methanamine
CID 104796211
(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methanamine
CID 43622225
[3-bromo-5-ethoxy-4-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methanamine
CID 60887547
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-3-methylaniline
CID 126124145
3-[[4-(aminomethyl)-2-bromo-6-methoxyphenoxy]methyl]benzonitrile
CID 60889843
1-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741925
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine
CID 60888713
5-(bromomethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methoxy]benzene
CID 43516816

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine?
The IUPAC name of [3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine (CID 43626842) is [3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine?
The canonical SMILES for [3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine is CCOc1cc(CN)cc(Br)c1OCc1cccc(C)c1.
What is the InChIKey of [3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine?
The InChIKey is LIAJKFFJIQIXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-3-20-16-9-14(10-19)8-15(18)17(16)21-11-13-6-4-5-12(2)7-13/h4-9H,3,10-11,19H2,1-2H3.
What are the key properties of [3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine?
[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine has a molecular weight of 350.26 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methanamine is sourced from PubChem (CID 43626842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).