N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine

C13H18BrN — CID 115668235

IUPACN-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine
SMILESC=CCC(C)NCc1ccc(Br)c(C)c1
InChIInChI=1S/C13H18BrN/c1-4-5-11(3)15-9-12-6-7-13(14)10(2)8-12/h4,6-8,11,15H,1,5,9H2,2-3H3
InChIKeyBUPNHMLBYHZUTF-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.81
Rot. Bonds5

About N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine

N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine (PubChem CID 115668235) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine
PubChem CID115668235
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC NameN-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine
SMILESC=CCC(C)NCc1ccc(Br)c(C)c1
InChIInChI=1S/C13H18BrN/c1-4-5-11(3)15-9-12-6-7-13(14)10(2)8-12/h4,6-8,11,15H,1,5,9H2,2-3H3
InChIKeyBUPNHMLBYHZUTF-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.81
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

N-[(4-bromo-3-methylphenyl)methyl]but-3-en-2-amine
CID 115691104
(2S)-2-N-[(4-bromo-3-methylphenyl)methyl]propane-1,2-diamine
CID 104867673
N-[(4-bromo-3-methylphenyl)methyl]-3-methylbutan-2-amine
CID 66472384
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 81355163
N-[(4-chloro-3-fluorophenyl)methyl]pent-4-en-2-amine
CID 115633062
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpentan-3-amine
CID 66472030
N-[(4-phenylphenyl)methyl]pent-4-en-2-amine
CID 115633215
N-[(3-fluorophenyl)methyl]pent-4-en-2-amine
CID 115633143
(2S)-N-[(4-methoxyphenyl)methyl]pent-4-en-2-amine
CID 130367202
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
(1R)-N-[(4-bromo-3-methylphenyl)methyl]-1-(2-methylphenyl)ethanamine
CID 81373666
2-[(4-bromo-3-methylphenyl)methylamino]propanamide
CID 66474598

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine?
The IUPAC name of N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine (CID 115668235) is N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine.
What is the SMILES notation for N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine?
The canonical SMILES for N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine is C=CCC(C)NCc1ccc(Br)c(C)c1.
What is the InChIKey of N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine?
The InChIKey is BUPNHMLBYHZUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c1-4-5-11(3)15-9-12-6-7-13(14)10(2)8-12/h4,6-8,11,15H,1,5,9H2,2-3H3.
What are the key properties of N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine?
N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine has a molecular weight of 268.20 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-methylphenyl)methyl]pent-4-en-2-amine is sourced from PubChem (CID 115668235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).