(1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine

C8H8BrIN2 — CID 130786136

IUPAC(1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1ccnc(Br)c1I
InChIInChI=1S/C8H8BrIN2/c1-2-6(11)5-3-4-12-8(9)7(5)10/h2-4,6H,1,11H2/t6-/m0/s1
InChIKeyWUUHHTWXBRRPCX-LURJTMIESA-N
MW338.97 g/mol
LogP2.63
Rot. Bonds2

About (1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine

(1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine (PubChem CID 130786136) has the molecular formula C8H8BrIN2 and a molecular weight of 338.97 g/mol. Its IUPAC name is (1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine
PubChem CID130786136
Molecular FormulaC8H8BrIN2
Molecular Weight338.97 g/mol
Exact Mass337.89
IUPAC Name(1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine
SMILESC=C[C@H](N)c1ccnc(Br)c1I
InChIInChI=1S/C8H8BrIN2/c1-2-6(11)5-3-4-12-8(9)7(5)10/h2-4,6H,1,11H2/t6-/m0/s1
InChIKeyWUUHHTWXBRRPCX-LURJTMIESA-N
XLogP2.63
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.97
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-quinolin-4-ylprop-2-en-1-amine;hydrochloride
CID 171216982
(1S)-1-(2-iodo-3-methylphenyl)prop-2-en-1-amine
CID 130706811
1-(2-bromofuran-3-yl)prop-2-en-1-amine
CID 103846063
2-bromo-4-chloro-3-iodopyridine
CID 59332995
1-(3-fluoro-4-pyridinyl)prop-2-en-1-amine
CID 55295239
3-[(1S)-1-aminoprop-2-enyl]-5-iodopyridin-2-amine
CID 130691652
3-[(1S)-1-aminoprop-2-enyl]-2-bromophenol
CID 130682320
(1S)-1-(2-methylsulfanyl-3-pyridinyl)prop-2-en-1-amine
CID 131048292
(1S)-1-(2-methoxy-3-pyridinyl)prop-2-en-1-amine
CID 131218927
(1S)-1-(2,3-dibromo-4-pyridinyl)-2,2,2-trifluoroethanamine
CID 130618199
3-[(1S)-1-aminoprop-2-enyl]-5-iodopyridin-4-amine
CID 130691902
1-(3-bromo-2-fluorophenyl)prop-2-en-1-amine
CID 103692976

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine?
The IUPAC name of (1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine (CID 130786136) is (1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine.
What is the SMILES notation for (1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine?
The canonical SMILES for (1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine is C=C[C@H](N)c1ccnc(Br)c1I.
What is the InChIKey of (1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine?
The InChIKey is WUUHHTWXBRRPCX-LURJTMIESA-N. The full InChI is InChI=1S/C8H8BrIN2/c1-2-6(11)5-3-4-12-8(9)7(5)10/h2-4,6H,1,11H2/t6-/m0/s1.
What are the key properties of (1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine?
(1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine has a molecular weight of 338.97 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromo-3-iodo-4-pyridinyl)prop-2-en-1-amine is sourced from PubChem (CID 130786136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).