2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

C19H23Cl2NO — CID 2944399

IUPAC2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.Clc1ccc(OCCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22ClNO.ClH/c20-18-7-9-19(10-8-18)22-14-4-3-12-21-13-11-16-5-1-2-6-17(16)15-21;/h1-2,5-10H,3-4,11-15H2;1H
InChIKeySLIAOBSHIQBJSF-UHFFFAOYSA-N
MW352.31 g/mol
LogP4.98
Rot. Bonds6

About 2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride

2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (PubChem CID 2944399) has the molecular formula C19H23Cl2NO and a molecular weight of 352.31 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
PubChem CID2944399
Molecular FormulaC19H23Cl2NO
Molecular Weight352.31 g/mol
Exact Mass351.12
IUPAC Name2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
SMILESCl.Clc1ccc(OCCCCN2CCc3ccccc3C2)cc1
InChIInChI=1S/C19H22ClNO.ClH/c20-18-7-9-19(10-8-18)22-14-4-3-12-21-13-11-16-5-1-2-6-17(16)15-21;/h1-2,5-10H,3-4,11-15H2;1H
InChIKeySLIAOBSHIQBJSF-UHFFFAOYSA-N
XLogP4.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The IUPAC name of 2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride (CID 2944399) is 2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The canonical SMILES for 2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is Cl.Clc1ccc(OCCCCN2CCc3ccccc3C2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
The InChIKey is SLIAOBSHIQBJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO.ClH/c20-18-7-9-19(10-8-18)22-14-4-3-12-21-13-11-16-5-1-2-6-17(16)15-21;/h1-2,5-10H,3-4,11-15H2;1H.
What are the key properties of 2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride?
2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride has a molecular weight of 352.31 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)butyl]-3,4-dihydro-1H-isoquinoline;hydrochloride is sourced from PubChem (CID 2944399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).