(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine

C10H11Br2N — CID 130682495

IUPAC(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccc(Br)c(Br)c1
InChIInChI=1S/C10H11Br2N/c1-2-3-10(13)7-4-5-8(11)9(12)6-7/h2,4-6,10H,1,3,13H2/t10-/m0/s1
InChIKeyQNVWGLURTHZROL-JTQLQIEISA-N
MW305.01 g/mol
LogP3.79
Rot. Bonds3

About (1S)-1-(3,4-dibromophenyl)but-3-en-1-amine

(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine (PubChem CID 130682495) has the molecular formula C10H11Br2N and a molecular weight of 305.01 g/mol. Its IUPAC name is (1S)-1-(3,4-dibromophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine
PubChem CID130682495
Molecular FormulaC10H11Br2N
Molecular Weight305.01 g/mol
Exact Mass302.93
IUPAC Name(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccc(Br)c(Br)c1
InChIInChI=1S/C10H11Br2N/c1-2-3-10(13)7-4-5-8(11)9(12)6-7/h2,4-6,10H,1,3,13H2/t10-/m0/s1
InChIKeyQNVWGLURTHZROL-JTQLQIEISA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.01
LogP ≤ 53.79
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-methylphenyl)but-3-en-1-amine
CID 112693680
5-(1-aminobut-3-enyl)-2-bromophenol
CID 130043206
1-(3-bromo-4-chlorophenyl)but-3-en-1-amine
CID 79016120
(1S)-1-(4-bromo-3-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171221316
(1R)-1-(3,4-dibromophenyl)pent-4-en-1-amine;hydrochloride
CID 171215459
(1S)-1-(3-bromophenyl)but-3-en-1-amine
CID 50999165
(2R)-2-amino-2-(3,4-dibromophenyl)ethanol
CID 66515811
2-amino-2-(3,4-dibromophenyl)ethanol
CID 77130608
1-(3,5-dibromophenyl)but-3-en-1-amine
CID 103693293
(1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine
CID 87531117
(1S)-1-(3,4-dibromophenyl)butan-1-amine
CID 130739510
(1R)-1-(3,4-dibromophenyl)butan-1-amine
CID 130673463

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,4-dibromophenyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(3,4-dibromophenyl)but-3-en-1-amine (CID 130682495) is (1S)-1-(3,4-dibromophenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(3,4-dibromophenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(3,4-dibromophenyl)but-3-en-1-amine is C=CC[C@H](N)c1ccc(Br)c(Br)c1.
What is the InChIKey of (1S)-1-(3,4-dibromophenyl)but-3-en-1-amine?
The InChIKey is QNVWGLURTHZROL-JTQLQIEISA-N. The full InChI is InChI=1S/C10H11Br2N/c1-2-3-10(13)7-4-5-8(11)9(12)6-7/h2,4-6,10H,1,3,13H2/t10-/m0/s1.
What are the key properties of (1S)-1-(3,4-dibromophenyl)but-3-en-1-amine?
(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine has a molecular weight of 305.01 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,4-dibromophenyl)but-3-en-1-amine is sourced from PubChem (CID 130682495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).