1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride

C12H14Cl3N — CID 70567231

IUPAC1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride
SMILESCl.Clc1ccc(CN2CC=CCC2)cc1Cl
InChIInChI=1S/C12H13Cl2N.ClH/c13-11-5-4-10(8-12(11)14)9-15-6-2-1-3-7-15;/h1-2,4-5,8H,3,6-7,9H2;1H
InChIKeyKPGUMQXAONXKDF-UHFFFAOYSA-N
MW278.61 g/mol
LogP4.18
Rot. Bonds2

About 1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride

1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride (PubChem CID 70567231) has the molecular formula C12H14Cl3N and a molecular weight of 278.61 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride
PubChem CID70567231
Molecular FormulaC12H14Cl3N
Molecular Weight278.61 g/mol
Exact Mass277.02
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride
SMILESCl.Clc1ccc(CN2CC=CCC2)cc1Cl
InChIInChI=1S/C12H13Cl2N.ClH/c13-11-5-4-10(8-12(11)14)9-15-6-2-1-3-7-15;/h1-2,4-5,8H,3,6-7,9H2;1H
InChIKeyKPGUMQXAONXKDF-UHFFFAOYSA-N
XLogP4.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.61
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride (CID 70567231) is 1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride is Cl.Clc1ccc(CN2CC=CCC2)cc1Cl.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride?
The InChIKey is KPGUMQXAONXKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2N.ClH/c13-11-5-4-10(8-12(11)14)9-15-6-2-1-3-7-15;/h1-2,4-5,8H,3,6-7,9H2;1H.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride?
1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride has a molecular weight of 278.61 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3,6-dihydro-2H-pyridine;hydrochloride is sourced from PubChem (CID 70567231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).