(1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine

C10H11BrIN — CID 130741028

IUPAC(1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cccc(I)c1Br
InChIInChI=1S/C10H11BrIN/c1-2-4-9(13)7-5-3-6-8(12)10(7)11/h2-3,5-6,9H,1,4,13H2/t9-/m0/s1
InChIKeyNRURMXJMWCSUPU-VIFPVBQESA-N
MW352.01 g/mol
LogP3.63
Rot. Bonds3

About (1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine

(1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine (PubChem CID 130741028) has the molecular formula C10H11BrIN and a molecular weight of 352.01 g/mol. Its IUPAC name is (1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine
PubChem CID130741028
Molecular FormulaC10H11BrIN
Molecular Weight352.01 g/mol
Exact Mass350.91
IUPAC Name(1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1cccc(I)c1Br
InChIInChI=1S/C10H11BrIN/c1-2-4-9(13)7-5-3-6-8(12)10(7)11/h2-3,5-6,9H,1,4,13H2/t9-/m0/s1
InChIKeyNRURMXJMWCSUPU-VIFPVBQESA-N
XLogP3.63
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.01
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(3-bromo-2-methylphenyl)but-3-en-1-amine
CID 130655897
(1R)-1-(3-bromo-2-fluorophenyl)but-3-en-1-amine;hydrochloride
CID 171203684
1-(2-bromo-3-iodophenyl)-2-methoxyethanamine
CID 130043791
(1S)-1-(2-chloro-3-fluorophenyl)but-3-en-1-amine
CID 55272952
3-[(1R)-1-aminobut-3-enyl]-2-methylaniline
CID 55295901
1-(2-iodophenyl)pent-4-en-1-amine
CID 104987635
1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55273070
(1S)-1-[2-(difluoromethyl)phenyl]but-3-en-1-amine
CID 55270848
1-(2-chlorophenyl)but-3-en-1-amine
CID 15322297
3-[(1R)-1-aminobut-3-enyl]-2-chlorophenol
CID 130779704
(1R)-1-(2,3-dichlorophenyl)but-3-en-1-amine;hydrochloride
CID 171204537
(1S)-1-(2-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 50999277

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine (CID 130741028) is (1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine is C=CC[C@H](N)c1cccc(I)c1Br.
What is the InChIKey of (1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine?
The InChIKey is NRURMXJMWCSUPU-VIFPVBQESA-N. The full InChI is InChI=1S/C10H11BrIN/c1-2-4-9(13)7-5-3-6-8(12)10(7)11/h2-3,5-6,9H,1,4,13H2/t9-/m0/s1.
What are the key properties of (1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine?
(1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine has a molecular weight of 352.01 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromo-3-iodophenyl)but-3-en-1-amine is sourced from PubChem (CID 130741028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).