(1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride

C9H12Cl2N2 — CID 171198788

IUPAC(1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(Cl)nc1.Cl
InChIInChI=1S/C9H11ClN2.ClH/c1-2-3-8(11)7-4-5-9(10)12-6-7;/h2,4-6,8H,1,3,11H2;1H/t8-;/m1./s1
InChIKeyUNVBUEPRYYSDEL-DDWIOCJRSA-N
MW219.12 g/mol
LogP2.73
Rot. Bonds3

About (1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride

(1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride (PubChem CID 171198788) has the molecular formula C9H12Cl2N2 and a molecular weight of 219.12 g/mol. Its IUPAC name is (1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride
PubChem CID171198788
Molecular FormulaC9H12Cl2N2
Molecular Weight219.12 g/mol
Exact Mass218.04
IUPAC Name(1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride
SMILESC=CC[C@@H](N)c1ccc(Cl)nc1.Cl
InChIInChI=1S/C9H11ClN2.ClH/c1-2-3-8(11)7-4-5-9(10)12-6-7;/h2,4-6,8H,1,3,11H2;1H/t8-;/m1./s1
InChIKeyUNVBUEPRYYSDEL-DDWIOCJRSA-N
XLogP2.73
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 52.73
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

(1R)-1-(6-bromo-3-pyridinyl)but-3-en-1-amine;hydrochloride
CID 171203312
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(1R)-1-(6-chloro-3-pyridinyl)propan-1-amine
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(1R)-1-(6-chloro-3-pyridinyl)-2-fluoroethanamine;hydrochloride
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(1R)-1-(6-chloro-3-pyridinyl)-2-fluoroethanamine
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(1R)-1-(6-methoxy-3-pyridinyl)but-3-en-1-amine
CID 171203601
5-[(1R)-1-aminobut-3-enyl]pyridine-2-carbonitrile
CID 131097026
(1R)-1-(6-chloro-3-pyridinyl)-2-cyclopropylethanamine;hydrochloride
CID 171198793
(1S)-1-(6-chloro-3-pyridinyl)butan-1-amine
CID 131097718
(1R)-1-(6-chloro-3-pyridinyl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171198796
(1S)-1-(6-chloro-3-pyridinyl)-3-methylbut-3-en-1-amine
CID 131057518
4-[(1S)-1-aminobut-3-enyl]phenol;hydrochloride
CID 171217719

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride?
The IUPAC name of (1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride (CID 171198788) is (1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride.
What is the SMILES notation for (1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride?
The canonical SMILES for (1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride is C=CC[C@@H](N)c1ccc(Cl)nc1.Cl.
What is the InChIKey of (1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride?
The InChIKey is UNVBUEPRYYSDEL-DDWIOCJRSA-N. The full InChI is InChI=1S/C9H11ClN2.ClH/c1-2-3-8(11)7-4-5-9(10)12-6-7;/h2,4-6,8H,1,3,11H2;1H/t8-;/m1./s1.
What are the key properties of (1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride?
(1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride has a molecular weight of 219.12 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(6-chloro-3-pyridinyl)but-3-en-1-amine;hydrochloride is sourced from PubChem (CID 171198788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).