1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine

C12H16BrN — CID 105005146

IUPAC1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine
SMILESC=C(C)C(NC)c1cccc(Br)c1C
InChIInChI=1S/C12H16BrN/c1-8(2)12(14-4)10-6-5-7-11(13)9(10)3/h5-7,12,14H,1H2,2-4H3
InChIKeyDWHKVYDDMMCLQT-UHFFFAOYSA-N
MW254.17 g/mol
LogP3.59
Rot. Bonds3

About 1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine

1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine (PubChem CID 105005146) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine
PubChem CID105005146
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine
SMILESC=C(C)C(NC)c1cccc(Br)c1C
InChIInChI=1S/C12H16BrN/c1-8(2)12(14-4)10-6-5-7-11(13)9(10)3/h5-7,12,14H,1H2,2-4H3
InChIKeyDWHKVYDDMMCLQT-UHFFFAOYSA-N
XLogP3.59
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-chlorophenyl)-N,2-dimethylprop-2-en-1-amine
CID 105005489
1-(2-bromo-3-methylphenyl)-N,2-dimethylprop-2-en-1-amine
CID 107985164
1-(2,3-difluorophenyl)-N,2-dimethylprop-2-en-1-amine
CID 105005147
1-(3-bromo-2-methylphenyl)-N-methylpropan-1-amine
CID 114979373
[1-(3-bromo-2-methylphenyl)-3-methylbut-3-enyl]hydrazine
CID 105319639
1-(3-bromo-2-methylphenyl)-2,2-dichloroethanol
CID 164892436
1-(3,4-dimethylphenyl)-N,2-dimethylprop-2-en-1-amine
CID 105005216
1-(3-bromo-2-methylphenyl)-N-methylpent-4-en-1-amine
CID 104987320
1-(3-bromo-2-methylphenyl)-N-methyl-1-(2,4,5-trimethylphenyl)methanamine
CID 104990397
1-(2-ethoxyphenyl)-N,2-dimethylprop-2-en-1-amine
CID 115533805
1-(3-bromo-2-methylphenyl)-2-ethylbutan-1-ol
CID 115821876
1-(2,4-dimethylphenyl)-N,2-dimethylprop-2-en-1-amine
CID 105005127

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine (CID 105005146) is 1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine is C=C(C)C(NC)c1cccc(Br)c1C.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine?
The InChIKey is DWHKVYDDMMCLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-8(2)12(14-4)10-6-5-7-11(13)9(10)3/h5-7,12,14H,1H2,2-4H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine?
1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine has a molecular weight of 254.17 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-N,2-dimethylprop-2-en-1-amine is sourced from PubChem (CID 105005146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).