5-(3-chloro-4-methylpentyl)isoquinoline

C15H18ClN — CID 64506425

IUPAC5-(3-chloro-4-methylpentyl)isoquinoline
SMILESCC(C)C(Cl)CCc1cccc2cnccc12
InChIInChI=1S/C15H18ClN/c1-11(2)15(16)7-6-12-4-3-5-13-10-17-9-8-14(12)13/h3-5,8-11,15H,6-7H2,1-2H3
InChIKeyVWOPICDUXCUVCX-UHFFFAOYSA-N
MW247.77 g/mol
LogP4.43
Rot. Bonds4

About 5-(3-chloro-4-methylpentyl)isoquinoline

5-(3-chloro-4-methylpentyl)isoquinoline (PubChem CID 64506425) has the molecular formula C15H18ClN and a molecular weight of 247.77 g/mol. Its IUPAC name is 5-(3-chloro-4-methylpentyl)isoquinoline.

Molecular Properties

Compound Name5-(3-chloro-4-methylpentyl)isoquinoline
PubChem CID64506425
Molecular FormulaC15H18ClN
Molecular Weight247.77 g/mol
Exact Mass247.11
IUPAC Name5-(3-chloro-4-methylpentyl)isoquinoline
SMILESCC(C)C(Cl)CCc1cccc2cnccc12
InChIInChI=1S/C15H18ClN/c1-11(2)15(16)7-6-12-4-3-5-13-10-17-9-8-14(12)13/h3-5,8-11,15H,6-7H2,1-2H3
InChIKeyVWOPICDUXCUVCX-UHFFFAOYSA-N
XLogP4.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

8-(3-chloro-4,4-dimethylpentyl)isoquinoline
CID 103140904
N-(3-isoquinolin-5-ylpropyl)-2-methylpropan-1-amine
CID 64505408
N-(isoquinolin-5-ylmethyl)-2-methylpentan-3-amine
CID 55118905
5-(2-piperazin-1-ylethyl)isoquinoline
CID 117355834
N-(3-isoquinolin-5-ylpropyl)thiohydroxylamine
CID 87755236
3-(isoquinolin-5-ylmethylamino)butan-1-ol
CID 83177363
2-(3-isoquinolin-5-ylpropanoylamino)-3-methylbutanamide
CID 167796229
3-isoquinolin-5-ylpropanamide
CID 82578287
N-(isoquinolin-5-ylmethyl)cyclopropanamine
CID 58170897
(2R)-2-(isoquinolin-5-ylmethylamino)propan-1-ol
CID 94873246
N-(isoquinolin-5-ylmethyl)-4-methylpentan-2-amine
CID 62823531
N-(isoquinolin-5-ylmethyl)-4-methoxybutan-2-amine
CID 64606050

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methylpentyl)isoquinoline?
The IUPAC name of 5-(3-chloro-4-methylpentyl)isoquinoline (CID 64506425) is 5-(3-chloro-4-methylpentyl)isoquinoline.
What is the SMILES notation for 5-(3-chloro-4-methylpentyl)isoquinoline?
The canonical SMILES for 5-(3-chloro-4-methylpentyl)isoquinoline is CC(C)C(Cl)CCc1cccc2cnccc12.
What is the InChIKey of 5-(3-chloro-4-methylpentyl)isoquinoline?
The InChIKey is VWOPICDUXCUVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN/c1-11(2)15(16)7-6-12-4-3-5-13-10-17-9-8-14(12)13/h3-5,8-11,15H,6-7H2,1-2H3.
What are the key properties of 5-(3-chloro-4-methylpentyl)isoquinoline?
5-(3-chloro-4-methylpentyl)isoquinoline has a molecular weight of 247.77 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methylpentyl)isoquinoline is sourced from PubChem (CID 64506425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).