[3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine

C17H18BrNO — CID 102772276

IUPAC[3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine
SMILESC/C=C/c1ccccc1OCc1ccc(CN)cc1Br
InChIInChI=1S/C17H18BrNO/c1-2-5-14-6-3-4-7-17(14)20-12-15-9-8-13(11-19)10-16(15)18/h2-10H,11-12,19H2,1H3/b5-2+
InChIKeyUDLIZIOJUDGVQH-GORDUTHDSA-N
MW332.24 g/mol
LogP4.52
Rot. Bonds5

About [3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine

[3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine (PubChem CID 102772276) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is [3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine
PubChem CID102772276
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name[3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine
SMILESC/C=C/c1ccccc1OCc1ccc(CN)cc1Br
InChIInChI=1S/C17H18BrNO/c1-2-5-14-6-3-4-7-17(14)20-12-15-9-8-13(11-19)10-16(15)18/h2-10H,11-12,19H2,1H3/b5-2+
InChIKeyUDLIZIOJUDGVQH-GORDUTHDSA-N
XLogP4.52
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 102773232
2-[4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]ethanamine
CID 105348895
[3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine
CID 102773238
[4-[(2-bromophenoxy)methyl]-3-methylphenyl]methanamine
CID 114479347
[3-bromo-4-[(4-bromo-2-methylphenoxy)methyl]phenyl]methanamine
CID 102773542
[6-(2-prop-1-enylphenoxy)-3-pyridinyl]methanamine
CID 76938461
[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine
CID 102773013
[4-[(2-bromophenyl)methoxy]-3-fluorophenyl]methanamine
CID 82828276
[3-bromo-4-[(3,5-difluorophenoxy)methyl]phenyl]methanamine
CID 102773521
[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine
CID 102772379
N-methyl-1-[2-methyl-5-[(2-prop-1-enylphenoxy)methyl]furan-3-yl]methanamine
CID 76943559
[3-chloro-4-[(2-methoxyphenoxy)methyl]phenyl]methanamine
CID 102663469

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine (CID 102772276) is [3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine is C/C=C/c1ccccc1OCc1ccc(CN)cc1Br.
What is the InChIKey of [3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine?
The InChIKey is UDLIZIOJUDGVQH-GORDUTHDSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-2-5-14-6-3-4-7-17(14)20-12-15-9-8-13(11-19)10-16(15)18/h2-10H,11-12,19H2,1H3/b5-2+.
What are the key properties of [3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine?
[3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine has a molecular weight of 332.24 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[[2-[(E)-prop-1-enyl]phenoxy]methyl]phenyl]methanamine is sourced from PubChem (CID 102772276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).