1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine

C13H18BrN — CID 105000814

IUPAC1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine
SMILESC=CC(NCCC)c1ccc(Br)cc1C
InChIInChI=1S/C13H18BrN/c1-4-8-15-13(5-2)12-7-6-11(14)9-10(12)3/h5-7,9,13,15H,2,4,8H2,1,3H3
InChIKeyMNFFYFIGZJMSEZ-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.98
Rot. Bonds5

About 1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine

1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine (PubChem CID 105000814) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine
PubChem CID105000814
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine
SMILESC=CC(NCCC)c1ccc(Br)cc1C
InChIInChI=1S/C13H18BrN/c1-4-8-15-13(5-2)12-7-6-11(14)9-10(12)3/h5-7,9,13,15H,2,4,8H2,1,3H3
InChIKeyMNFFYFIGZJMSEZ-UHFFFAOYSA-N
XLogP3.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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-(4-fluoro-2-methylphenyl)-N-propylprop-2-en-1-amine
CID 81277074
1-(4-bromo-2-methylphenyl)-N-propylpentan-1-amine
CID 115832820
1-(4-bromo-2-methylphenyl)-2-methyl-N-propylpentan-1-amine
CID 114013519
1-(2,4-difluoro-5-methylphenyl)-N-propylprop-2-en-1-amine
CID 105000633
N-[(5-bromo-2-fluorophenyl)-(4-bromo-2-methylphenyl)methyl]propan-1-amine
CID 105011819
1-(4-bromo-2-methylphenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 105039445
N-[1-(4-bromo-2-methylphenyl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 63526553
N-[(4-bromo-2-methylphenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43629874
N-[(4-bromo-2-methylphenyl)-(3-methylthiophen-2-yl)methyl]propan-1-amine
CID 55195885
N-[(4-bromo-2-methylphenyl)-(2,5-dimethylfuran-3-yl)methyl]propan-1-amine
CID 63503981
1-(2,5-dichlorophenyl)-N-propylprop-2-en-1-amine
CID 105001064
1-(5-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine
CID 114894862

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine (CID 105000814) is 1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine is C=CC(NCCC)c1ccc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine?
The InChIKey is MNFFYFIGZJMSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-4-8-15-13(5-2)12-7-6-11(14)9-10(12)3/h5-7,9,13,15H,2,4,8H2,1,3H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine?
1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine has a molecular weight of 268.20 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-N-propylprop-2-en-1-amine is sourced from PubChem (CID 105000814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).