(1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride

C9H12BrClN2 — CID 171222795

IUPAC(1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccc(Br)cn1.Cl
InChIInChI=1S/C9H11BrN2.ClH/c1-2-3-8(11)9-5-4-7(10)6-12-9;/h2,4-6,8H,1,3,11H2;1H/t8-;/m0./s1
InChIKeyMCFSKIYFCSYFIW-QRPNPIFTSA-N
MW263.57 g/mol
LogP2.84
Rot. Bonds3

About (1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride

(1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride (PubChem CID 171222795) has the molecular formula C9H12BrClN2 and a molecular weight of 263.57 g/mol. Its IUPAC name is (1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride
PubChem CID171222795
Molecular FormulaC9H12BrClN2
Molecular Weight263.57 g/mol
Exact Mass261.99
IUPAC Name(1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@H](N)c1ccc(Br)cn1.Cl
InChIInChI=1S/C9H11BrN2.ClH/c1-2-3-8(11)9-5-4-7(10)6-12-9;/h2,4-6,8H,1,3,11H2;1H/t8-;/m0./s1
InChIKeyMCFSKIYFCSYFIW-QRPNPIFTSA-N
XLogP2.84
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.57
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(5-bromo-2-pyridinyl)-2-cyclopropylethanamine
CID 131118486
(3R)-3-amino-3-(5-bromo-2-pyridinyl)propanenitrile
CID 130673269
(1R)-1-(6-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171203392
1-(5-bromo-2-pyridinyl)pentan-1-amine
CID 70087058
(1R)-1-(6-bromo-3-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171203312
(R)-(5-bromo-2-pyridinyl)-cyclopropylmethanamine;hydrochloride
CID 171203241
(1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171198788
1-(3,5-dibromophenyl)but-3-en-1-amine
CID 103693293
(1S)-1-(2-bromo-4-pyridinyl)but-3-en-1-amine
CID 87531117
1-(1,2-thiazol-3-yl)but-3-en-1-amine
CID 130632089
1-(5-bromo-2-pyridinyl)-2-(2-methoxyphenyl)ethanamine
CID 113398350
5-bromopyridin-2-amine;hydrochloride
CID 22615197

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride (CID 171222795) is (1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride is C=CC[C@H](N)c1ccc(Br)cn1.Cl.
What is the InChIKey of (1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride?
The InChIKey is MCFSKIYFCSYFIW-QRPNPIFTSA-N. The full InChI is InChI=1S/C9H11BrN2.ClH/c1-2-3-8(11)9-5-4-7(10)6-12-9;/h2,4-6,8H,1,3,11H2;1H/t8-;/m0./s1.
What are the key properties of (1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride?
(1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride has a molecular weight of 263.57 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(5-bromo-2-pyridinyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171222795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).