1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine

C13H18BrN — CID 114330650

IUPAC1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine
SMILESC=CC(NCC)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C13H18BrN/c1-5-12(15-6-2)11-7-9(3)13(14)10(4)8-11/h5,7-8,12,15H,1,6H2,2-4H3
InChIKeyVHMDUJYCWPYUPB-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.90
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine

1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine (PubChem CID 114330650) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine
PubChem CID114330650
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine
SMILESC=CC(NCC)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C13H18BrN/c1-5-12(15-6-2)11-7-9(3)13(14)10(4)8-11/h5,7-8,12,15H,1,6H2,2-4H3
InChIKeyVHMDUJYCWPYUPB-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.90
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-5-chlorophenyl)-N-ethylprop-2-en-1-amine
CID 107946193
N-ethyl-1-(3-methoxy-4-methylphenyl)prop-2-en-1-amine
CID 105000819
1-(5-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine
CID 114894862
1-(4-bromo-2,6-difluorophenyl)-N-ethylprop-2-en-1-amine
CID 105000917
1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-methylpentan-1-amine
CID 114013851
N-[(4-bromo-3,5-dimethylphenyl)-(4-ethylphenyl)methyl]ethanamine
CID 114330651
N-[(4-bromo-3,5-dimethylphenyl)-thiophen-3-ylmethyl]ethanamine
CID 114330646
N-[(4-bromo-3,5-dimethylphenyl)-cycloheptylmethyl]ethanamine
CID 114330720
N-ethyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 105000583
1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 114330620
1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine
CID 105000814
1-(4-bromo-3,5-dimethylphenyl)-N-ethyl-3-methylsulfonylpropan-1-amine
CID 114330618

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine (CID 114330650) is 1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine is C=CC(NCC)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine?
The InChIKey is VHMDUJYCWPYUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-5-12(15-6-2)11-7-9(3)13(14)10(4)8-11/h5,7-8,12,15H,1,6H2,2-4H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine?
1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine has a molecular weight of 268.20 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-N-ethylprop-2-en-1-amine is sourced from PubChem (CID 114330650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).