4-(3-chloro-3-cyclopropylpropyl)isoquinoline

C15H16ClN — CID 64507989

IUPAC4-(3-chloro-3-cyclopropylpropyl)isoquinoline
SMILESClC(CCc1cncc2ccccc12)C1CC1
InChIInChI=1S/C15H16ClN/c16-15(11-5-6-11)8-7-13-10-17-9-12-3-1-2-4-14(12)13/h1-4,9-11,15H,5-8H2
InChIKeyRCMRCOTUAOLCID-UHFFFAOYSA-N
MW245.75 g/mol
LogP4.18
Rot. Bonds4

About 4-(3-chloro-3-cyclopropylpropyl)isoquinoline

4-(3-chloro-3-cyclopropylpropyl)isoquinoline (PubChem CID 64507989) has the molecular formula C15H16ClN and a molecular weight of 245.75 g/mol. Its IUPAC name is 4-(3-chloro-3-cyclopropylpropyl)isoquinoline.

Molecular Properties

Compound Name4-(3-chloro-3-cyclopropylpropyl)isoquinoline
PubChem CID64507989
Molecular FormulaC15H16ClN
Molecular Weight245.75 g/mol
Exact Mass245.10
IUPAC Name4-(3-chloro-3-cyclopropylpropyl)isoquinoline
SMILESClC(CCc1cncc2ccccc12)C1CC1
InChIInChI=1S/C15H16ClN/c16-15(11-5-6-11)8-7-13-10-17-9-12-3-1-2-4-14(12)13/h1-4,9-11,15H,5-8H2
InChIKeyRCMRCOTUAOLCID-UHFFFAOYSA-N
XLogP4.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.75
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4-(3-chloro-3-cyclopropylpropyl)isoquinoline?
The IUPAC name of 4-(3-chloro-3-cyclopropylpropyl)isoquinoline (CID 64507989) is 4-(3-chloro-3-cyclopropylpropyl)isoquinoline.
What is the SMILES notation for 4-(3-chloro-3-cyclopropylpropyl)isoquinoline?
The canonical SMILES for 4-(3-chloro-3-cyclopropylpropyl)isoquinoline is ClC(CCc1cncc2ccccc12)C1CC1.
What is the InChIKey of 4-(3-chloro-3-cyclopropylpropyl)isoquinoline?
The InChIKey is RCMRCOTUAOLCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN/c16-15(11-5-6-11)8-7-13-10-17-9-12-3-1-2-4-14(12)13/h1-4,9-11,15H,5-8H2.
What are the key properties of 4-(3-chloro-3-cyclopropylpropyl)isoquinoline?
4-(3-chloro-3-cyclopropylpropyl)isoquinoline has a molecular weight of 245.75 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-3-cyclopropylpropyl)isoquinoline is sourced from PubChem (CID 64507989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).