[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine

C16H18BrNO — CID 102773013

IUPAC[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine
SMILESCc1cc(C)cc(OCc2ccc(CN)cc2Br)c1
InChIInChI=1S/C16H18BrNO/c1-11-5-12(2)7-15(6-11)19-10-14-4-3-13(9-18)8-16(14)17/h3-8H,9-10,18H2,1-2H3
InChIKeyVUEVDLKKUCHWOH-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.10
Rot. Bonds4

About [3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine

[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine (PubChem CID 102773013) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is [3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine
PubChem CID102773013
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine
SMILESCc1cc(C)cc(OCc2ccc(CN)cc2Br)c1
InChIInChI=1S/C16H18BrNO/c1-11-5-12(2)7-15(6-11)19-10-14-4-3-13(9-18)8-16(14)17/h3-8H,9-10,18H2,1-2H3
InChIKeyVUEVDLKKUCHWOH-UHFFFAOYSA-N
XLogP4.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-bromo-4-[(3,5-difluorophenoxy)methyl]phenyl]methanamine
CID 102773521
[3-chloro-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine
CID 102663465
1-[(2-bromo-4-fluorophenyl)methoxy]-3,5-dimethylbenzene
CID 55192230
[3-bromo-4-[(4-bromo-2-methylphenoxy)methyl]phenyl]methanamine
CID 102773542
[3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine
CID 107668350
[3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]phenyl]methanamine
CID 102774129
[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine
CID 102772379
[3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 102773232
[4-(aminomethyl)-3-bromophenyl]methanamine;hydrochloride
CID 162330321
[3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine
CID 102772276
N-[[3-bromo-4-[(3-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 102773019
[3-bromo-4-(pentoxymethyl)phenyl]methanamine
CID 102772646

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine (CID 102773013) is [3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine is Cc1cc(C)cc(OCc2ccc(CN)cc2Br)c1.
What is the InChIKey of [3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine?
The InChIKey is VUEVDLKKUCHWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-11-5-12(2)7-15(6-11)19-10-14-4-3-13(9-18)8-16(14)17/h3-8H,9-10,18H2,1-2H3.
What are the key properties of [3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine?
[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine has a molecular weight of 320.23 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine is sourced from PubChem (CID 102773013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).