1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine

C13H17BrClN — CID 105005047

IUPAC1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESC=C(C)C(NCCC)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClN/c1-4-7-16-13(9(2)3)11-6-5-10(14)8-12(11)15/h5-6,8,13,16H,2,4,7H2,1,3H3
InChIKeyOBEUSGUKQKOULJ-UHFFFAOYSA-N
MW302.64 g/mol
LogP4.72
Rot. Bonds5

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

1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine (PubChem CID 105005047) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine
PubChem CID105005047
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine
SMILESC=C(C)C(NCCC)c1ccc(Br)cc1Cl
InChIInChI=1S/C13H17BrClN/c1-4-7-16-13(9(2)3)11-6-5-10(14)8-12(11)15/h5-6,8,13,16H,2,4,7H2,1,3H3
InChIKeyOBEUSGUKQKOULJ-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-(5-bromo-2-chlorophenyl)-N-ethyl-2-methylprop-2-en-1-amine
CID 105005522
1-(4-chloro-2-fluorophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79177275
1-(3-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005563
1-(3-bromophenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 79190724
N-[(4-bromo-2-chlorophenyl)-(2-chloro-5-fluorophenyl)methyl]propan-1-amine
CID 105397412
1-(2,4-dimethylphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005528
N-[1-(4-bromo-2-chlorophenyl)-2-methoxyethyl]propan-1-amine
CID 105008686
1-(4-bromo-2-chlorophenyl)-N-ethyl-3-methylbut-3-en-1-amine
CID 105003781
N-[1-(4-bromo-2-chlorophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 63528786
1-(4-bromo-2-fluorophenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 114906796
N-[(4-bromo-2-chlorophenyl)-(3-bromofuran-2-yl)methyl]propan-1-amine
CID 115861234
1-(4-bromo-2-chlorophenyl)-N-ethylbutan-1-amine
CID 114981819

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine?
The IUPAC name of 1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine (CID 105005047) is 1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine.
What is the SMILES notation for 1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine?
The canonical SMILES for 1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine is C=C(C)C(NCCC)c1ccc(Br)cc1Cl.
What is the InChIKey of 1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine?
The InChIKey is OBEUSGUKQKOULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c1-4-7-16-13(9(2)3)11-6-5-10(14)8-12(11)15/h5-6,8,13,16H,2,4,7H2,1,3H3.
What are the key properties of 1-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine?
1-(4-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-(4-bromo-2-chlorophenyl)-2-methyl-N-propylprop-2-en-1-amine is sourced from PubChem (CID 105005047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).