5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline

C12H16ClNO — CID 54084258

IUPAC5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc(CCCl)c2c1NCCC2
InChIInChI=1S/C12H16ClNO/c1-15-11-5-4-9(6-7-13)10-3-2-8-14-12(10)11/h4-5,14H,2-3,6-8H2,1H3
InChIKeyMPHHYSHDNRRZIS-UHFFFAOYSA-N
MW225.72 g/mol
LogP2.83
Rot. Bonds3

About 5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline

5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline (PubChem CID 54084258) has the molecular formula C12H16ClNO and a molecular weight of 225.72 g/mol. Its IUPAC name is 5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline
PubChem CID54084258
Molecular FormulaC12H16ClNO
Molecular Weight225.72 g/mol
Exact Mass225.09
IUPAC Name5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline
SMILESCOc1ccc(CCCl)c2c1NCCC2
InChIInChI=1S/C12H16ClNO/c1-15-11-5-4-9(6-7-13)10-3-2-8-14-12(10)11/h4-5,14H,2-3,6-8H2,1H3
InChIKeyMPHHYSHDNRRZIS-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.72
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline (CID 54084258) is 5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline is COc1ccc(CCCl)c2c1NCCC2.
What is the InChIKey of 5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline?
The InChIKey is MPHHYSHDNRRZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO/c1-15-11-5-4-9(6-7-13)10-3-2-8-14-12(10)11/h4-5,14H,2-3,6-8H2,1H3.
What are the key properties of 5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline?
5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline has a molecular weight of 225.72 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-8-methoxy-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 54084258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).