3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline

C14H14ClNO — CID 61268229

IUPAC3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline
SMILESClCc1cc2ccccc2c(OCC2CC2)n1
InChIInChI=1S/C14H14ClNO/c15-8-12-7-11-3-1-2-4-13(11)14(16-12)17-9-10-5-6-10/h1-4,7,10H,5-6,8-9H2
InChIKeyPHKBDZYICBGMAV-UHFFFAOYSA-N
MW247.72 g/mol
LogP3.76
Rot. Bonds4

About 3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline

3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline (PubChem CID 61268229) has the molecular formula C14H14ClNO and a molecular weight of 247.72 g/mol. Its IUPAC name is 3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline.

Molecular Properties

Compound Name3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline
PubChem CID61268229
Molecular FormulaC14H14ClNO
Molecular Weight247.72 g/mol
Exact Mass247.08
IUPAC Name3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline
SMILESClCc1cc2ccccc2c(OCC2CC2)n1
InChIInChI=1S/C14H14ClNO/c15-8-12-7-11-3-1-2-4-13(11)14(16-12)17-9-10-5-6-10/h1-4,7,10H,5-6,8-9H2
InChIKeyPHKBDZYICBGMAV-UHFFFAOYSA-N
XLogP3.76
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.72
LogP ≤ 53.76
H-Bond Donors ≤ 50
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 3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline?
The IUPAC name of 3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline (CID 61268229) is 3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline.
What is the SMILES notation for 3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline?
The canonical SMILES for 3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline is ClCc1cc2ccccc2c(OCC2CC2)n1.
What is the InChIKey of 3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline?
The InChIKey is PHKBDZYICBGMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO/c15-8-12-7-11-3-1-2-4-13(11)14(16-12)17-9-10-5-6-10/h1-4,7,10H,5-6,8-9H2.
What are the key properties of 3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline?
3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline has a molecular weight of 247.72 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-(cyclopropylmethoxy)isoquinoline is sourced from PubChem (CID 61268229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).