1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine

C13H17BrClN — CID 105005563

IUPAC1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESC=C(C)C(NCCC)c1cccc(Br)c1Cl
InChIInChI=1S/C13H17BrClN/c1-4-8-16-13(9(2)3)10-6-5-7-11(14)12(10)15/h5-7,13,16H,2,4,8H2,1,3H3
InChIKeyGAASXWGCRHDYSJ-UHFFFAOYSA-N
MW302.64 g/mol
LogP4.72
Rot. Bonds5

About 1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine

1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine (PubChem CID 105005563) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine
PubChem CID105005563
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESC=C(C)C(NCCC)c1cccc(Br)c1Cl
InChIInChI=1S/C13H17BrClN/c1-4-8-16-13(9(2)3)10-6-5-7-11(14)12(10)15/h5-7,13,16H,2,4,8H2,1,3H3
InChIKeyGAASXWGCRHDYSJ-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.64
LogP ≤ 54.72
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-(3-chloro-2-fluorophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79177951
1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005047
2-methyl-1-(2-methylsulfanylphenyl)-N-propylprop-2-en-1-amine
CID 105005378
1-(3-bromo-2-chlorophenyl)-N-propylpentan-1-amine
CID 115832972
1-(4-chloro-2-fluorophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79177275
1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79190724
1-(3-bromo-2-chlorophenyl)-N-propylpent-3-yn-1-amine
CID 115819947
2-methyl-N-propyl-1-quinolin-5-ylprop-2-en-1-amine
CID 105163698
1-(3-chloro-2-fluorophenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 79177729
N-[(3-bromo-2-chlorophenyl)-(oxan-4-yl)methyl]propan-1-amine
CID 115856015
N-[(3-bromo-2-chlorophenyl)-(2,3-dihydrofuran-5-yl)methyl]propan-1-amine
CID 102653177

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine?
The IUPAC name of 1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine (CID 105005563) is 1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine.
What is the SMILES notation for 1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine?
The canonical SMILES for 1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine is C=C(C)C(NCCC)c1cccc(Br)c1Cl.
What is the InChIKey of 1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine?
The InChIKey is GAASXWGCRHDYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c1-4-8-16-13(9(2)3)10-6-5-7-11(14)12(10)15/h5-7,13,16H,2,4,8H2,1,3H3.
What are the key properties of 1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine?
1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine has a molecular weight of 302.64 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine is sourced from PubChem (CID 105005563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).