1-butoxy-4-(chloromethyl)isoquinoline

C14H16ClNO — CID 106769446

IUPAC1-butoxy-4-(chloromethyl)isoquinoline
SMILESCCCCOc1ncc(CCl)c2ccccc12
InChIInChI=1S/C14H16ClNO/c1-2-3-8-17-14-13-7-5-4-6-12(13)11(9-15)10-16-14/h4-7,10H,2-3,8-9H2,1H3
InChIKeyVWIQYBPJUHGKRL-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.15
Rot. Bonds5

About 1-butoxy-4-(chloromethyl)isoquinoline

1-butoxy-4-(chloromethyl)isoquinoline (PubChem CID 106769446) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 1-butoxy-4-(chloromethyl)isoquinoline.

Molecular Properties

Compound Name1-butoxy-4-(chloromethyl)isoquinoline
PubChem CID106769446
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name1-butoxy-4-(chloromethyl)isoquinoline
SMILESCCCCOc1ncc(CCl)c2ccccc12
InChIInChI=1S/C14H16ClNO/c1-2-3-8-17-14-13-7-5-4-6-12(13)11(9-15)10-16-14/h4-7,10H,2-3,8-9H2,1H3
InChIKeyVWIQYBPJUHGKRL-UHFFFAOYSA-N
XLogP4.15
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-octan-2-yloxyisoquinoline
CID 106769438
4-(chloromethyl)-1-(2-methoxyphenoxy)isoquinoline
CID 106769529
N-[2-[4-(chloromethyl)isoquinolin-1-yl]oxyethyl]-N-methylcyclopropanamine
CID 102740457
4-(chloromethyl)-1-(2,2,2-trifluoroethoxy)isoquinoline
CID 106769394
1-[(2-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline
CID 106769652
4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
CID 106769460
4-(chloromethyl)-1-(2,5-dichlorophenoxy)isoquinoline
CID 106769473
4-(chloromethyl)-1-(2,4-dichlorophenoxy)isoquinoline
CID 106769528
4-(chloromethyl)-1-(2-chloro-4-methylphenoxy)isoquinoline
CID 106769583
4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline
CID 106769612
1-(butoxymethyl)-2-(chloromethyl)benzene
CID 68968574
1-[(3-bromophenyl)methoxy]-4-(chloromethyl)isoquinoline
CID 106769651

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(chloromethyl)isoquinoline?
The IUPAC name of 1-butoxy-4-(chloromethyl)isoquinoline (CID 106769446) is 1-butoxy-4-(chloromethyl)isoquinoline.
What is the SMILES notation for 1-butoxy-4-(chloromethyl)isoquinoline?
The canonical SMILES for 1-butoxy-4-(chloromethyl)isoquinoline is CCCCOc1ncc(CCl)c2ccccc12.
What is the InChIKey of 1-butoxy-4-(chloromethyl)isoquinoline?
The InChIKey is VWIQYBPJUHGKRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-2-3-8-17-14-13-7-5-4-6-12(13)11(9-15)10-16-14/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 1-butoxy-4-(chloromethyl)isoquinoline?
1-butoxy-4-(chloromethyl)isoquinoline has a molecular weight of 249.74 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(chloromethyl)isoquinoline is sourced from PubChem (CID 106769446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).