(1S)-1-(3-bromophenyl)but-3-en-1-amine

C10H12BrN — CID 50999165

IUPAC(1S)-1-(3-bromophenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cccc(Br)c1
InChIInChI=1S/C10H12BrN/c1-2-4-10(12)8-5-3-6-9(11)7-8/h2-3,5-7,10H,1,4,12H2/t10-/m0/s1
InChIKeyCGOUPQXXGWINRE-JTQLQIEISA-N
MW226.12 g/mol
LogP3.03
Rot. Bonds3

About (1S)-1-(3-bromophenyl)but-3-en-1-amine

(1S)-1-(3-bromophenyl)but-3-en-1-amine (PubChem CID 50999165) has the molecular formula C10H12BrN and a molecular weight of 226.12 g/mol. Its IUPAC name is (1S)-1-(3-bromophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-bromophenyl)but-3-en-1-amine
PubChem CID50999165
Molecular FormulaC10H12BrN
Molecular Weight226.12 g/mol
Exact Mass225.02
IUPAC Name(1S)-1-(3-bromophenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cccc(Br)c1
InChIInChI=1S/C10H12BrN/c1-2-4-10(12)8-5-3-6-9(11)7-8/h2-3,5-7,10H,1,4,12H2/t10-/m0/s1
InChIKeyCGOUPQXXGWINRE-JTQLQIEISA-N
XLogP3.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 53.03
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-(3,5-dibromophenyl)but-3-en-1-amine
CID 103693293
(1R)-1-(3-chlorophenyl)but-3-en-1-amine
CID 12984122
3-[(1R)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171198533
(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine
CID 130682495
(1R)-1-(3-ethylphenyl)but-3-en-1-amine
CID 55294318
3-[(1S)-1-aminobut-3-enyl]benzonitrile
CID 55292155
(1S)-1-(3-bromo-5-fluorophenyl)but-3-en-1-amine
CID 131051848
(1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine
CID 87531117
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-(3-nitrophenyl)but-3-en-1-amine
CID 171217518

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromophenyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(3-bromophenyl)but-3-en-1-amine (CID 50999165) is (1S)-1-(3-bromophenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(3-bromophenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(3-bromophenyl)but-3-en-1-amine is C=CC[C@H](N)c1cccc(Br)c1.
What is the InChIKey of (1S)-1-(3-bromophenyl)but-3-en-1-amine?
The InChIKey is CGOUPQXXGWINRE-JTQLQIEISA-N. The full InChI is InChI=1S/C10H12BrN/c1-2-4-10(12)8-5-3-6-9(11)7-8/h2-3,5-7,10H,1,4,12H2/t10-/m0/s1.
What are the key properties of (1S)-1-(3-bromophenyl)but-3-en-1-amine?
(1S)-1-(3-bromophenyl)but-3-en-1-amine has a molecular weight of 226.12 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromophenyl)but-3-en-1-amine is sourced from PubChem (CID 50999165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).