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

C13H18BrN — CID 107985160

IUPAC1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine
SMILESCNC(C=C(C)C)c1cccc(C)c1Br
InChIInChI=1S/C13H18BrN/c1-9(2)8-12(15-4)11-7-5-6-10(3)13(11)14/h5-8,12,15H,1-4H3
InChIKeyIKMWXAVUKDMYMY-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.98
Rot. Bonds3

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

1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine (PubChem CID 107985160) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine
PubChem CID107985160
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine
SMILESCNC(C=C(C)C)c1cccc(C)c1Br
InChIInChI=1S/C13H18BrN/c1-9(2)8-12(15-4)11-7-5-6-10(3)13(11)14/h5-8,12,15H,1-4H3
InChIKeyIKMWXAVUKDMYMY-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.98
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-(2-bromo-3-methylphenyl)-N,2-dimethylprop-2-en-1-amine
CID 107985164
1-(2-bromo-3-methylphenyl)-N-methylprop-2-yn-1-amine
CID 107985101
[1-(2-chloro-3-methylphenyl)-3-methylbut-2-enyl]hydrazine
CID 105319889
1-(2-bromo-3-methylphenyl)-N,2,2-trimethylpropan-1-amine
CID 107984953
N,3-dimethyl-1-(3-methyl-2-pyridinyl)but-2-en-1-amine
CID 79190959
(1R)-1-(2-bromo-3-methylphenyl)ethanamine
CID 96955711
1-(2,6-dimethyl-3-pyridinyl)-N,3-dimethylbut-2-en-1-amine
CID 105163290
1-(2-bromo-3-methylphenyl)-N-methyl-1-(4-methylphenyl)methanamine
CID 107981867
1-(2-chloro-3-methylphenyl)-3-methylbut-2-en-1-ol
CID 115817197
2-(2-bromo-3-methylphenyl)propan-1-ol
CID 117329757
1-(2-bromo-3-methylphenyl)-1-(2-methoxy-5-methylphenyl)-N-methylmethanamine
CID 107981976
1-(2-bromo-3-methylphenyl)-N-methylhex-5-en-1-amine
CID 107985039

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine (CID 107985160) is 1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine is CNC(C=C(C)C)c1cccc(C)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine?
The InChIKey is IKMWXAVUKDMYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-9(2)8-12(15-4)11-7-5-6-10(3)13(11)14/h5-8,12,15H,1-4H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine?
1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine has a molecular weight of 268.20 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-N,3-dimethylbut-2-en-1-amine is sourced from PubChem (CID 107985160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).