1-(2-bromo-5-methylphenyl)pent-4-en-1-amine

C12H16BrN — CID 104987802

IUPAC1-(2-bromo-5-methylphenyl)pent-4-en-1-amine
SMILESC=CCCC(N)c1cc(C)ccc1Br
InChIInChI=1S/C12H16BrN/c1-3-4-5-12(14)10-8-9(2)6-7-11(10)13/h3,6-8,12H,1,4-5,14H2,2H3
InChIKeyQOWBOLVTTRQANK-UHFFFAOYSA-N
MW254.17 g/mol
LogP3.72
Rot. Bonds4

About 1-(2-bromo-5-methylphenyl)pent-4-en-1-amine

1-(2-bromo-5-methylphenyl)pent-4-en-1-amine (PubChem CID 104987802) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 1-(2-bromo-5-methylphenyl)pent-4-en-1-amine.

Molecular Properties

Compound Name1-(2-bromo-5-methylphenyl)pent-4-en-1-amine
PubChem CID104987802
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name1-(2-bromo-5-methylphenyl)pent-4-en-1-amine
SMILESC=CCCC(N)c1cc(C)ccc1Br
InChIInChI=1S/C12H16BrN/c1-3-4-5-12(14)10-8-9(2)6-7-11(10)13/h3,6-8,12H,1,4-5,14H2,2H3
InChIKeyQOWBOLVTTRQANK-UHFFFAOYSA-N
XLogP3.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 53.72
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

(1S)-1-(2-fluoro-5-methylphenyl)pent-4-en-1-amine
CID 171223608
(1R)-1-(2-fluoro-5-methylphenyl)pent-4-en-1-amine
CID 171204036
1-(2-bromo-5-methylphenyl)butan-1-amine
CID 83988260
1-(2-bromo-4-methylphenyl)hex-5-en-1-amine
CID 104987112
(1R)-1-(2-fluoro-5-methylphenyl)pent-4-en-1-amine;hydrochloride
CID 171204037
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-amine
CID 171207213
1-(2-bromo-5-methylphenyl)-3-methylsulfonylpropan-1-amine
CID 115848720
(1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine
CID 171204809
1-(2-bromo-4-methylphenyl)pent-4-enylhydrazine
CID 105311522
(1R)-1-(3,4-dibromophenyl)pent-4-en-1-amine;hydrochloride
CID 171215459
(1R)-1-(2-bromo-4-chlorophenyl)pent-4-en-1-amine;hydrochloride
CID 171203790
1-(2-bromo-5-methylphenyl)-3-methylpentan-1-amine
CID 115846478

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-methylphenyl)pent-4-en-1-amine?
The IUPAC name of 1-(2-bromo-5-methylphenyl)pent-4-en-1-amine (CID 104987802) is 1-(2-bromo-5-methylphenyl)pent-4-en-1-amine.
What is the SMILES notation for 1-(2-bromo-5-methylphenyl)pent-4-en-1-amine?
The canonical SMILES for 1-(2-bromo-5-methylphenyl)pent-4-en-1-amine is C=CCCC(N)c1cc(C)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-methylphenyl)pent-4-en-1-amine?
The InChIKey is QOWBOLVTTRQANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-3-4-5-12(14)10-8-9(2)6-7-11(10)13/h3,6-8,12H,1,4-5,14H2,2H3.
What are the key properties of 1-(2-bromo-5-methylphenyl)pent-4-en-1-amine?
1-(2-bromo-5-methylphenyl)pent-4-en-1-amine has a molecular weight of 254.17 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-methylphenyl)pent-4-en-1-amine is sourced from PubChem (CID 104987802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).