4-(chloromethyl)-1-octan-2-yloxyisoquinoline

C18H24ClNO — CID 106769438

IUPAC4-(chloromethyl)-1-octan-2-yloxyisoquinoline
SMILESCCCCCCC(C)Oc1ncc(CCl)c2ccccc12
InChIInChI=1S/C18H24ClNO/c1-3-4-5-6-9-14(2)21-18-17-11-8-7-10-16(17)15(12-19)13-20-18/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3
InChIKeyTVEFSGZXCATGDM-UHFFFAOYSA-N
MW305.85 g/mol
LogP5.71
Rot. Bonds8

About 4-(chloromethyl)-1-octan-2-yloxyisoquinoline

4-(chloromethyl)-1-octan-2-yloxyisoquinoline (PubChem CID 106769438) has the molecular formula C18H24ClNO and a molecular weight of 305.85 g/mol. Its IUPAC name is 4-(chloromethyl)-1-octan-2-yloxyisoquinoline.

Molecular Properties

Compound Name4-(chloromethyl)-1-octan-2-yloxyisoquinoline
PubChem CID106769438
Molecular FormulaC18H24ClNO
Molecular Weight305.85 g/mol
Exact Mass305.15
IUPAC Name4-(chloromethyl)-1-octan-2-yloxyisoquinoline
SMILESCCCCCCC(C)Oc1ncc(CCl)c2ccccc12
InChIInChI=1S/C18H24ClNO/c1-3-4-5-6-9-14(2)21-18-17-11-8-7-10-16(17)15(12-19)13-20-18/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3
InChIKeyTVEFSGZXCATGDM-UHFFFAOYSA-N
XLogP5.71
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.85
LogP ≤ 55.71
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

1-butoxy-4-(chloromethyl)isoquinoline
CID 106769446
decan-2-yloxybenzene
CID 12838331
N-[(1-pentan-2-yloxyisoquinolin-4-yl)methyl]cyclopropanamine
CID 106777587
(5-chloro-6-octan-2-yloxy-3-pyridinyl)methanol
CID 61255716
(5-fluoro-2-octan-2-yloxy-3-pyridinyl)methanol
CID 114034696
5-chloro-6-octan-2-yloxypyridine-3-carboxylic acid
CID 43127392
9,10-bis[bis[4-[(2R)-octan-2-yl]oxyphenyl]methylidene]phenanthrene
CID 102347035
4-(chloromethyl)-1-(3,5-dimethylcyclohexyl)oxyisoquinoline
CID 106769612
4-(chloromethyl)-1-(2,3-dichlorophenoxy)isoquinoline
CID 106769460
4-chloro-5-methyl-6-octan-2-yloxypyrimidine
CID 55231392
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
[1-(2-ethylhexoxy)isoquinolin-4-yl]methanamine
CID 106777323

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-octan-2-yloxyisoquinoline?
The IUPAC name of 4-(chloromethyl)-1-octan-2-yloxyisoquinoline (CID 106769438) is 4-(chloromethyl)-1-octan-2-yloxyisoquinoline.
What is the SMILES notation for 4-(chloromethyl)-1-octan-2-yloxyisoquinoline?
The canonical SMILES for 4-(chloromethyl)-1-octan-2-yloxyisoquinoline is CCCCCCC(C)Oc1ncc(CCl)c2ccccc12.
What is the InChIKey of 4-(chloromethyl)-1-octan-2-yloxyisoquinoline?
The InChIKey is TVEFSGZXCATGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO/c1-3-4-5-6-9-14(2)21-18-17-11-8-7-10-16(17)15(12-19)13-20-18/h7-8,10-11,13-14H,3-6,9,12H2,1-2H3.
What are the key properties of 4-(chloromethyl)-1-octan-2-yloxyisoquinoline?
4-(chloromethyl)-1-octan-2-yloxyisoquinoline has a molecular weight of 305.85 g/mol, XLogP of 5.71, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-octan-2-yloxyisoquinoline is sourced from PubChem (CID 106769438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).