1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine

C12H15BrClN — CID 104987729

IUPAC1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine
SMILESC=CCCC(NC)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H15BrClN/c1-3-4-5-12(15-2)9-6-7-10(13)11(14)8-9/h3,6-8,12,15H,1,4-5H2,2H3
InChIKeyDJEPORKESIOUHE-UHFFFAOYSA-N
MW288.62 g/mol
LogP4.33
Rot. Bonds5

About 1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine

1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine (PubChem CID 104987729) has the molecular formula C12H15BrClN and a molecular weight of 288.62 g/mol. Its IUPAC name is 1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine.

Molecular Properties

Compound Name1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine
PubChem CID104987729
Molecular FormulaC12H15BrClN
Molecular Weight288.62 g/mol
Exact Mass287.01
IUPAC Name1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine
SMILESC=CCCC(NC)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C12H15BrClN/c1-3-4-5-12(15-2)9-6-7-10(13)11(14)8-9/h3,6-8,12,15H,1,4-5H2,2H3
InChIKeyDJEPORKESIOUHE-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.62
LogP ≤ 54.33
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-4-chlorophenyl)-N-methyloct-7-en-1-amine
CID 107009594
1-(3,4-dichlorophenyl)-N-methylhex-5-en-1-amine
CID 81491489
(2R)-2-(4-bromo-3-chlorophenyl)-2-(methylamino)ethanol
CID 130740818
1-(4-bromo-3-methylphenyl)-N-methylhex-5-en-1-amine
CID 104986986
1-(2-bromo-5-fluorophenyl)-N-methylpent-4-en-1-amine
CID 104987330
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylpent-4-en-1-amine
CID 104987213
1-(4-bromo-3-chlorophenyl)-N-methyl-2-pyridin-4-ylethanamine
CID 81294947
1-(4-bromo-3-chlorophenyl)-2-(2,5-dichlorophenyl)-N-methylethanamine
CID 115863277
(1S)-1-(4-bromo-3-chlorophenyl)-N-methylethanamine
CID 130663868
(1R)-1-(4-bromo-3-chlorophenyl)-N-methylethanamine
CID 130690836
1-(4-bromo-3-chlorophenyl)-2-(5-chloro-2-fluorophenyl)-N-methylethanamine
CID 103052923
1-(4-bromo-3-chlorophenyl)-N-ethylbutan-1-amine
CID 114981903

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine?
The IUPAC name of 1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine (CID 104987729) is 1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine.
What is the SMILES notation for 1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine?
The canonical SMILES for 1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine is C=CCCC(NC)c1ccc(Br)c(Cl)c1.
What is the InChIKey of 1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine?
The InChIKey is DJEPORKESIOUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN/c1-3-4-5-12(15-2)9-6-7-10(13)11(14)8-9/h3,6-8,12,15H,1,4-5H2,2H3.
What are the key properties of 1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine?
1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine has a molecular weight of 288.62 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chlorophenyl)-N-methylpent-4-en-1-amine is sourced from PubChem (CID 104987729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).