2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine

C11H14BrNO — CID 103067433

IUPAC2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine
SMILESC=C(CN)COc1ccc(Br)c(C)c1
InChIInChI=1S/C11H14BrNO/c1-8(6-13)7-14-10-3-4-11(12)9(2)5-10/h3-5H,1,6-7,13H2,2H3
InChIKeyXTCVZYJQSDTKQB-UHFFFAOYSA-N
MW256.14 g/mol
LogP2.65
Rot. Bonds4

About 2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine

2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine (PubChem CID 103067433) has the molecular formula C11H14BrNO and a molecular weight of 256.14 g/mol. Its IUPAC name is 2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine.

Molecular Properties

Compound Name2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine
PubChem CID103067433
Molecular FormulaC11H14BrNO
Molecular Weight256.14 g/mol
Exact Mass255.03
IUPAC Name2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine
SMILESC=C(CN)COc1ccc(Br)c(C)c1
InChIInChI=1S/C11H14BrNO/c1-8(6-13)7-14-10-3-4-11(12)9(2)5-10/h3-5H,1,6-7,13H2,2H3
InChIKeyXTCVZYJQSDTKQB-UHFFFAOYSA-N
XLogP2.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.14
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-3-methylphenoxy)propan-1-amine
CID 83133338
ethyl 4-(4-bromo-3-methylphenoxy)-3-oxobutanoate
CID 83140810
(4-bromophenyl) 2-(4-bromo-3-methylphenoxy)acetate
CID 19179258
[5-[(4-bromo-3-methylphenoxy)methyl]furan-2-yl]methanamine
CID 83135141
(2S)-1-(4-bromo-3-methylphenoxy)propan-2-ol
CID 106933180
2-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)prop-2-en-1-amine
CID 103067111
[3-[(4-bromo-3-methylphenoxy)methyl]-2-fluorophenyl]methanamine
CID 107114188
2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone
CID 104752208
2-(4-bromo-3-methylphenoxy)-1-(2-chlorophenyl)ethanone
CID 83140397
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 3376998
2-(4-bromo-3-methylphenoxy)-N-[[4-[[2-(4-bromo-3-methylphenoxy)acetyl]iminomethyl]phenyl]methylidene]acetamide
CID 4501172
2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone
CID 113449053

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine?
The IUPAC name of 2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine (CID 103067433) is 2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine.
What is the SMILES notation for 2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine?
The canonical SMILES for 2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine is C=C(CN)COc1ccc(Br)c(C)c1.
What is the InChIKey of 2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine?
The InChIKey is XTCVZYJQSDTKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO/c1-8(6-13)7-14-10-3-4-11(12)9(2)5-10/h3-5H,1,6-7,13H2,2H3.
What are the key properties of 2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine?
2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine has a molecular weight of 256.14 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-methylphenoxy)methyl]prop-2-en-1-amine is sourced from PubChem (CID 103067433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).