(1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine

C11H13BrClN — CID 131436877

IUPAC(1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H13BrClN/c1-7(2)5-11(14)9-4-3-8(12)6-10(9)13/h3-4,6,11H,1,5,14H2,2H3/t11-/m0/s1
InChIKeyUEVQVAAQZCFUOI-NSHDSACASA-N
MW274.59 g/mol
LogP4.07
Rot. Bonds3

About (1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine

(1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine (PubChem CID 131436877) has the molecular formula C11H13BrClN and a molecular weight of 274.59 g/mol. Its IUPAC name is (1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
PubChem CID131436877
Molecular FormulaC11H13BrClN
Molecular Weight274.59 g/mol
Exact Mass272.99
IUPAC Name(1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
SMILESC=C(C)C[C@H](N)c1ccc(Br)cc1Cl
InChIInChI=1S/C11H13BrClN/c1-7(2)5-11(14)9-4-3-8(12)6-10(9)13/h3-4,6,11H,1,5,14H2,2H3/t11-/m0/s1
InChIKeyUEVQVAAQZCFUOI-NSHDSACASA-N
XLogP4.07
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.59
LogP ≤ 54.07
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

(1R)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine
CID 131299254
2-[(1S)-1-amino-3-methylbut-3-enyl]-5-bromophenol;hydrochloride
CID 171224293
(1S)-1-(2,5-dibromophenyl)-3-methylbut-3-en-1-amine;hydrochloride
CID 171235050
2-amino-2-(4-bromo-2-chlorophenyl)ethanol;hydrochloride
CID 155888152
1-(4-bromo-2-chlorophenyl)-N-ethyl-3-methylbut-3-en-1-amine
CID 105003781
1-(2-bromo-4-methylphenyl)-3-methylbut-3-en-1-amine
CID 105004288
(1R)-1-(4-bromo-2-chlorophenyl)-2-methoxyethanamine
CID 130839573
(1S)-1-(4-bromo-2-chlorophenyl)hexan-1-amine
CID 171223632
(1R)-1-(4-chloro-3-methylphenyl)-3-methylbut-3-en-1-amine
CID 131625308
(1R)-1-(4-bromo-2-chlorophenyl)pentan-1-amine;hydrochloride
CID 171204059
1-(4-bromo-2-chlorophenyl)-2-(2-chloro-4-methylphenyl)ethanamine
CID 106867036
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-1-amine
CID 105004259

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine?
The IUPAC name of (1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine (CID 131436877) is (1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine.
What is the SMILES notation for (1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine?
The canonical SMILES for (1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine is C=C(C)C[C@H](N)c1ccc(Br)cc1Cl.
What is the InChIKey of (1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine?
The InChIKey is UEVQVAAQZCFUOI-NSHDSACASA-N. The full InChI is InChI=1S/C11H13BrClN/c1-7(2)5-11(14)9-4-3-8(12)6-10(9)13/h3-4,6,11H,1,5,14H2,2H3/t11-/m0/s1.
What are the key properties of (1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine?
(1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine has a molecular weight of 274.59 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-2-chlorophenyl)-3-methylbut-3-en-1-amine is sourced from PubChem (CID 131436877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).