3-[(1S)-1-chloroethyl]pyridine;hydrochloride

C7H9Cl2N — CID 171991541

IUPAC3-[(1S)-1-chloroethyl]pyridine;hydrochloride
SMILESC[C@H](Cl)c1cccnc1.Cl
InChIInChI=1S/C7H8ClN.ClH/c1-6(8)7-3-2-4-9-5-7;/h2-6H,1H3;1H/t6-;/m0./s1
InChIKeyLOXFGOFMNUTNME-RGMNGODLSA-N
MW178.06 g/mol
LogP2.80
Rot. Bonds1

About 3-[(1S)-1-chloroethyl]pyridine;hydrochloride

3-[(1S)-1-chloroethyl]pyridine;hydrochloride (PubChem CID 171991541) has the molecular formula C7H9Cl2N and a molecular weight of 178.06 g/mol. Its IUPAC name is 3-[(1S)-1-chloroethyl]pyridine;hydrochloride.

Molecular Properties

Compound Name3-[(1S)-1-chloroethyl]pyridine;hydrochloride
PubChem CID171991541
Molecular FormulaC7H9Cl2N
Molecular Weight178.06 g/mol
Exact Mass177.01
IUPAC Name3-[(1S)-1-chloroethyl]pyridine;hydrochloride
SMILESC[C@H](Cl)c1cccnc1.Cl
InChIInChI=1S/C7H8ClN.ClH/c1-6(8)7-3-2-4-9-5-7;/h2-6H,1H3;1H/t6-;/m0./s1
InChIKeyLOXFGOFMNUTNME-RGMNGODLSA-N
XLogP2.80
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.06
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-pyridin-3-ylethanamine;hydrochloride
CID 53487230
3-[(1R)-1-phenylethyl]pyridine
CID 13287121
ethane;methane;3-propan-2-ylpyridine;sulfane
CID 159647027
3-(3,3-dimethylbutan-2-yl)pyridine
CID 59751404
(2R)-3-pyridin-3-ylbutan-2-ol
CID 57231816
(1R)-N-methyl-1-pyridin-3-ylethanamine
CID 26248773
N-[(1S)-1-pyridin-3-ylethyl]cyclopropanamine
CID 26385082
2-methyl-1-pyridin-3-ylpropane-1,3-diamine
CID 116933165
methane;3-propan-2-ylpyridine;4-propan-2-ylpyridine
CID 177028413
3-[(1S)-1-propan-2-yloxyethyl]pyridine
CID 134380003
2-chloro-N-propan-2-yl-2-pyridin-3-ylacetamide
CID 62225327
2-chloro-N-[(1R)-1-pyridin-3-ylethyl]propanamide
CID 81405185

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-chloroethyl]pyridine;hydrochloride?
The IUPAC name of 3-[(1S)-1-chloroethyl]pyridine;hydrochloride (CID 171991541) is 3-[(1S)-1-chloroethyl]pyridine;hydrochloride.
What is the SMILES notation for 3-[(1S)-1-chloroethyl]pyridine;hydrochloride?
The canonical SMILES for 3-[(1S)-1-chloroethyl]pyridine;hydrochloride is C[C@H](Cl)c1cccnc1.Cl.
What is the InChIKey of 3-[(1S)-1-chloroethyl]pyridine;hydrochloride?
The InChIKey is LOXFGOFMNUTNME-RGMNGODLSA-N. The full InChI is InChI=1S/C7H8ClN.ClH/c1-6(8)7-3-2-4-9-5-7;/h2-6H,1H3;1H/t6-;/m0./s1.
What are the key properties of 3-[(1S)-1-chloroethyl]pyridine;hydrochloride?
3-[(1S)-1-chloroethyl]pyridine;hydrochloride has a molecular weight of 178.06 g/mol, XLogP of 2.80, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-chloroethyl]pyridine;hydrochloride is sourced from PubChem (CID 171991541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).