2-[(3-hexylphenoxy)methyl]quinoline

C22H25NO — CID 14349142

IUPAC2-[(3-hexylphenoxy)methyl]quinoline
SMILESCCCCCCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C22H25NO/c1-2-3-4-5-9-18-10-8-12-21(16-18)24-17-20-15-14-19-11-6-7-13-22(19)23-20/h6-8,10-16H,2-5,9,17H2,1H3
InChIKeyCWDBNYYWTRCMKM-UHFFFAOYSA-N
MW319.45 g/mol
LogP5.94
Rot. Bonds8

About 2-[(3-hexylphenoxy)methyl]quinoline

2-[(3-hexylphenoxy)methyl]quinoline (PubChem CID 14349142) has the molecular formula C22H25NO and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[(3-hexylphenoxy)methyl]quinoline.

Molecular Properties

Compound Name2-[(3-hexylphenoxy)methyl]quinoline
PubChem CID14349142
Molecular FormulaC22H25NO
Molecular Weight319.45 g/mol
Exact Mass319.19
IUPAC Name2-[(3-hexylphenoxy)methyl]quinoline
SMILESCCCCCCc1cccc(OCc2ccc3ccccc3n2)c1
InChIInChI=1S/C22H25NO/c1-2-3-4-5-9-18-10-8-12-21(16-18)24-17-20-15-14-19-11-6-7-13-22(19)23-20/h6-8,10-16H,2-5,9,17H2,1H3
InChIKeyCWDBNYYWTRCMKM-UHFFFAOYSA-N
XLogP5.94
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.45
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-3,3-dimethyl-6-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]-1H-indol-2-one
CID 22443365
2-[[3-(bromomethyl)phenoxy]methyl]quinoline
CID 43324683
2-[[3-[4-(2H-tetrazol-5-yl)heptyl]phenoxy]methyl]quinoline
CID 14750519
2-[3-[3-(quinolin-2-ylmethoxy)phenyl]propylsulfonyl]acetic acid
CID 139921957
(E)-6-[3-(quinolin-2-ylmethoxy)phenyl]hex-2-enoic acid
CID 139921752
2-[[3-[3-[3-[3-(2H-tetrazol-5-yl)propoxy]phenyl]propyl]phenoxy]methyl]quinoline
CID 19856226
2-(dodecoxymethyl)quinoline
CID 14754989
2-[[3-[(2-ethylphenyl)methoxy]phenoxy]methyl]quinoline
CID 18727386
1-[3-(quinolin-2-ylmethoxy)phenyl]hexane-1,2-diol
CID 21280540
2-[[4-(4-methoxybutyl)phenoxy]methyl]quinoline
CID 21280545
2-[[4-[(4-propylphenyl)methoxy]phenoxy]methyl]quinoline
CID 57057623
2-methyl-1-[3-(quinolin-2-ylmethoxy)phenyl]hexan-1-ol
CID 14349128

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hexylphenoxy)methyl]quinoline?
The IUPAC name of 2-[(3-hexylphenoxy)methyl]quinoline (CID 14349142) is 2-[(3-hexylphenoxy)methyl]quinoline.
What is the SMILES notation for 2-[(3-hexylphenoxy)methyl]quinoline?
The canonical SMILES for 2-[(3-hexylphenoxy)methyl]quinoline is CCCCCCc1cccc(OCc2ccc3ccccc3n2)c1.
What is the InChIKey of 2-[(3-hexylphenoxy)methyl]quinoline?
The InChIKey is CWDBNYYWTRCMKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO/c1-2-3-4-5-9-18-10-8-12-21(16-18)24-17-20-15-14-19-11-6-7-13-22(19)23-20/h6-8,10-16H,2-5,9,17H2,1H3.
What are the key properties of 2-[(3-hexylphenoxy)methyl]quinoline?
2-[(3-hexylphenoxy)methyl]quinoline has a molecular weight of 319.45 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hexylphenoxy)methyl]quinoline is sourced from PubChem (CID 14349142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).