N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine

C12H15BrClN — CID 106180583

IUPACN-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClN/c1-9(2)5-6-15-8-10-3-4-12(14)11(13)7-10/h3-5,7,15H,6,8H2,1-2H3
InChIKeyKATRTKRZYPNTFM-UHFFFAOYSA-N
MW288.62 g/mol
LogP4.16
Rot. Bonds4

About N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine

N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine (PubChem CID 106180583) has the molecular formula C12H15BrClN and a molecular weight of 288.62 g/mol. Its IUPAC name is N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
PubChem CID106180583
Molecular FormulaC12H15BrClN
Molecular Weight288.62 g/mol
Exact Mass287.01
IUPAC NameN-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
SMILESCC(C)=CCNCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C12H15BrClN/c1-9(2)5-6-15-8-10-3-4-12(14)11(13)7-10/h3-5,7,15H,6,8H2,1-2H3
InChIKeyKATRTKRZYPNTFM-UHFFFAOYSA-N
XLogP4.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.62
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-chlorophenyl)-N-methylmethanamine
CID 75355471
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180138
N-[(3-bromo-4-chlorophenyl)methyl]but-2-yn-1-amine
CID 115908797
3-[(3-bromo-4-chlorophenyl)methylamino]-2,2-dimethylpropan-1-ol
CID 83230108
3-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropane-1,2-diol
CID 83231093
3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 106546881
N-[(3-bromo-4-chlorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 83232246
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
N-[(3-bromo-4-chlorophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83230110
N-[(3-bromo-4-chlorophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 83235269
N-[(3,5-dimethylphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527856
N-benzyl-3-methylbut-2-en-1-amine;hydrobromide
CID 173401181

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine?
The IUPAC name of N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine (CID 106180583) is N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine.
What is the SMILES notation for N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine?
The canonical SMILES for N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine is CC(C)=CCNCc1ccc(Cl)c(Br)c1.
What is the InChIKey of N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine?
The InChIKey is KATRTKRZYPNTFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN/c1-9(2)5-6-15-8-10-3-4-12(14)11(13)7-10/h3-5,7,15H,6,8H2,1-2H3.
What are the key properties of N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine?
N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine has a molecular weight of 288.62 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-chlorophenyl)methyl]-3-methylbut-2-en-1-amine is sourced from PubChem (CID 106180583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).