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

C9H11BrN2 — CID 87531117

IUPAC(1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccnc(Br)c1
InChIInChI=1S/C9H11BrN2/c1-2-3-8(11)7-4-5-12-9(10)6-7/h2,4-6,8H,1,3,11H2/t8-/m0/s1
InChIKeyVFMIHVVOGMTJTK-QMMMGPOBSA-N
MW227.10 g/mol
LogP2.42
Rot. Bonds3

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

(1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine (PubChem CID 87531117) has the molecular formula C9H11BrN2 and a molecular weight of 227.10 g/mol. Its IUPAC name is (1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine.

Molecular Properties

Compound Name(1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine
PubChem CID87531117
Molecular FormulaC9H11BrN2
Molecular Weight227.10 g/mol
Exact Mass226.01
IUPAC Name(1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine
SMILESC=CC[C@H](N)c1ccnc(Br)c1
InChIInChI=1S/C9H11BrN2/c1-2-3-8(11)7-4-5-12-9(10)6-7/h2,4-6,8H,1,3,11H2/t8-/m0/s1
InChIKeyVFMIHVVOGMTJTK-QMMMGPOBSA-N
XLogP2.42
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.10
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-bromo-4-pyridinyl)-3-methylbut-3-en-1-amine
CID 130987039
(1S)-1-(3,4-dibromophenyl)but-3-en-1-amine
CID 130682495
(1R)-1-(2-bromo-4-pyridinyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313619
(1R)-1-(6-bromo-3-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171203312
(1S)-1-(3-bromophenyl)but-3-en-1-amine
CID 50999165
(1S)-1-(2-bromo-4-pyridinyl)pentane-1,5-diamine;hydrochloride
CID 171222997
(1R)-1-(2-bromo-4-pyridinyl)hexan-1-amine;hydrochloride
CID 171203436
1-(3,5-dibromophenyl)but-3-en-1-amine
CID 103693293
1-(3-bromo-4-methylphenyl)but-3-en-1-amine
CID 112693680
1-(3-bromo-4-chlorophenyl)but-3-en-1-amine
CID 79016120
5-(1-aminobut-3-enyl)-2-bromophenol
CID 130043206
1-(2-bromo-4-pyridinyl)-2,2-difluoroethanamine
CID 130059138

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine?
The IUPAC name of (1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine (CID 87531117) is (1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine.
What is the SMILES notation for (1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine?
The canonical SMILES for (1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine is C=CC[C@H](N)c1ccnc(Br)c1.
What is the InChIKey of (1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine?
The InChIKey is VFMIHVVOGMTJTK-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11BrN2/c1-2-3-8(11)7-4-5-12-9(10)6-7/h2,4-6,8H,1,3,11H2/t8-/m0/s1.
What are the key properties of (1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine?
(1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine has a molecular weight of 227.10 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine is sourced from PubChem (CID 87531117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).