1-(3-bromo-4-chlorophenyl)-N,4-dimethylpent-4-en-1-amine

C13H17BrClN — CID 114475733

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

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

1-(3-bromo-4-chlorophenyl)-N,4-dimethylpent-4-en-1-amine (PubChem CID 114475733) has the molecular formula C13H17BrClN and a molecular weight of 302.64 g/mol. Its IUPAC name is 1-(3-bromo-4-chlorophenyl)-N,4-dimethylpent-4-en-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-chlorophenyl)-N,4-dimethylpent-4-en-1-amine
PubChem CID114475733
Molecular FormulaC13H17BrClN
Molecular Weight302.64 g/mol
Exact Mass301.02
IUPAC Name1-(3-bromo-4-chlorophenyl)-N,4-dimethylpent-4-en-1-amine
SMILESC=C(C)CCC(NC)c1ccc(Cl)c(Br)c1
InChIInChI=1S/C13H17BrClN/c1-9(2)4-7-13(16-3)10-5-6-12(15)11(14)8-10/h5-6,8,13,16H,1,4,7H2,2-3H3
InChIKeyGWFADAQYZZOSNY-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

2-(3-bromo-4-chlorophenyl)-2-(methylamino)ethanol
CID 115563179
1-(4-bromophenyl)-N,4-dimethylpent-4-en-1-amine
CID 114474094
1-(3-bromo-4-chlorophenyl)-N-methylhexan-1-amine
CID 115567316
1-(3-bromo-4-chlorophenyl)-N-methyloct-7-en-1-amine
CID 107009594
[1-(3,4-dichlorophenyl)-4-methylpent-4-enyl]hydrazine
CID 105257099
1-(5-bromothiophen-3-yl)-N,4-dimethylpent-4-en-1-amine
CID 105182683
[1-(4-chloro-3-methylphenyl)-4-methylpent-4-enyl]hydrazine
CID 105335848
1-(3,4-dichlorophenyl)-4-methyl-N-propylpent-4-en-1-amine
CID 114475621
1-(4-bromo-3-chlorophenyl)-4-methylpent-4-en-1-ol
CID 115834495
(1R)-1-(3-bromo-4-chlorophenyl)-N-methylethanamine
CID 130682400
3-(3,4-dichlorophenyl)-3-(methylamino)propan-1-ol
CID 64814917
1-(3-bromo-4-chlorophenyl)-N-ethylbutan-1-amine
CID 115567637

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-chlorophenyl)-N,4-dimethylpent-4-en-1-amine?
The IUPAC name of 1-(3-bromo-4-chlorophenyl)-N,4-dimethylpent-4-en-1-amine (CID 114475733) is 1-(3-bromo-4-chlorophenyl)-N,4-dimethylpent-4-en-1-amine.
What is the SMILES notation for 1-(3-bromo-4-chlorophenyl)-N,4-dimethylpent-4-en-1-amine?
The canonical SMILES for 1-(3-bromo-4-chlorophenyl)-N,4-dimethylpent-4-en-1-amine is C=C(C)CCC(NC)c1ccc(Cl)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-chlorophenyl)-N,4-dimethylpent-4-en-1-amine?
The InChIKey is GWFADAQYZZOSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClN/c1-9(2)4-7-13(16-3)10-5-6-12(15)11(14)8-10/h5-6,8,13,16H,1,4,7H2,2-3H3.
What are the key properties of 1-(3-bromo-4-chlorophenyl)-N,4-dimethylpent-4-en-1-amine?
1-(3-bromo-4-chlorophenyl)-N,4-dimethylpent-4-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-4-chlorophenyl)-N,4-dimethylpent-4-en-1-amine is sourced from PubChem (CID 114475733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).