2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline

C13H18ClNO — CID 18176535

IUPAC2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(CCCCl)C2
InChIInChI=1S/C13H18ClNO/c1-16-13-4-3-12-10-15(7-2-6-14)8-5-11(12)9-13/h3-4,9H,2,5-8,10H2,1H3
InChIKeyBMXKCEQOTUIWEB-UHFFFAOYSA-N
MW239.75 g/mol
LogP2.68
Rot. Bonds4

About 2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline

2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 18176535) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
PubChem CID18176535
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc2c(c1)CCN(CCCCl)C2
InChIInChI=1S/C13H18ClNO/c1-16-13-4-3-12-10-15(7-2-6-14)8-5-11(12)9-13/h3-4,9H,2,5-8,10H2,1H3
InChIKeyBMXKCEQOTUIWEB-UHFFFAOYSA-N
XLogP2.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 68537922
3-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)propane-1-thiol
CID 89053369
2-(6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetic acid
CID 18759834
4-[2-(7-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]morpholine
CID 110456823
2-[3-(4-methoxyphenyl)propyl]-3,4-dihydro-1H-isoquinolin-6-amine
CID 82581602
7-methoxy-3-(2-phenylethyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 23331334
2-(6-chlorohexyl)-3,4-dihydro-1H-isoquinoline
CID 62227824
6,16-dimethoxy-11-methyl-11-azatricyclo[12.4.0.03,8]octadeca-1(14),3(8),4,6,15,17-hexaene
CID 11573806
7-methoxy-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
CID 23331357
6-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline;7-methoxy-2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 160987946
7-methoxy-2-(2-propan-2-ylsulfonylethyl)-1,3,4,5-tetrahydro-2-benzazepine
CID 71977187
1-[2-(3-chloropropyl)-3,4-dihydro-1H-isoquinolin-7-yl]propan-1-one
CID 69152414

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline (CID 18176535) is 2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline is COc1ccc2c(c1)CCN(CCCCl)C2.
What is the InChIKey of 2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is BMXKCEQOTUIWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-16-13-4-3-12-10-15(7-2-6-14)8-5-11(12)9-13/h3-4,9H,2,5-8,10H2,1H3.
What are the key properties of 2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline?
2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 239.75 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-6-methoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 18176535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).