(1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride

C11H14Br2ClN — CID 171235050

IUPAC(1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1cc(Br)ccc1Br.Cl
InChIInChI=1S/C11H13Br2N.ClH/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13;/h3-4,6,11H,1,5,14H2,2H3;1H/t11-;/m0./s1
InChIKeyPXESHFXNXRUHTJ-MERQFXBCSA-N
MW355.50 g/mol
LogP4.60
Rot. Bonds3

About (1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride

(1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride (PubChem CID 171235050) has the molecular formula C11H14Br2ClN and a molecular weight of 355.50 g/mol. Its IUPAC name is (1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
PubChem CID171235050
Molecular FormulaC11H14Br2ClN
Molecular Weight355.50 g/mol
Exact Mass352.92
IUPAC Name(1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
SMILESC=C(C)C[C@H](N)c1cc(Br)ccc1Br.Cl
InChIInChI=1S/C11H13Br2N.ClH/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13;/h3-4,6,11H,1,5,14H2,2H3;1H/t11-;/m0./s1
InChIKeyPXESHFXNXRUHTJ-MERQFXBCSA-N
XLogP4.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.60
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

3-[(1R)-1-amino-3-methylbut-3-enyl]-4-bromophenol;hydrochloride
CID 171203537
(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130985582
(1S)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-en-1-amine
CID 130939820
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride
CID 171224293
(1S)-1-(2-bromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171217579
(1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
CID 131436877
(1R)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
CID 131299254
ethyl (3S)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171235056
ethyl (3R)-3-amino-3-(2,5-dibromophenyl)propanoate;hydrochloride
CID 171215423
(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbut-3-en-1-amine
CID 171227627
(1R)-1-(2,5-dibromophenyl)-2-fluoroethanamine;hydrochloride
CID 171235024
1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 105004288

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride (CID 171235050) is (1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride is C=C(C)C[C@H](N)c1cc(Br)ccc1Br.Cl.
What is the InChIKey of (1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
The InChIKey is PXESHFXNXRUHTJ-MERQFXBCSA-N. The full InChI is InChI=1S/C11H13Br2N.ClH/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13;/h3-4,6,11H,1,5,14H2,2H3;1H/t11-;/m0./s1.
What are the key properties of (1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride?
(1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride has a molecular weight of 355.50 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171235050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).