1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene

C16H19ClO2 — CID 104648105

IUPAC1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene
SMILESCOCCCCOc1ccc2ccccc2c1CCl
InChIInChI=1S/C16H19ClO2/c1-18-10-4-5-11-19-16-9-8-13-6-2-3-7-14(13)15(16)12-17/h2-3,6-9H,4-5,10-12H2,1H3
InChIKeyMXLBXXAPRJNYPG-UHFFFAOYSA-N
MW278.78 g/mol
LogP4.38
Rot. Bonds7

About 1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene

1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene (PubChem CID 104648105) has the molecular formula C16H19ClO2 and a molecular weight of 278.78 g/mol. Its IUPAC name is 1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene.

Molecular Properties

Compound Name1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene
PubChem CID104648105
Molecular FormulaC16H19ClO2
Molecular Weight278.78 g/mol
Exact Mass278.11
IUPAC Name1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene
SMILESCOCCCCOc1ccc2ccccc2c1CCl
InChIInChI=1S/C16H19ClO2/c1-18-10-4-5-11-19-16-9-8-13-6-2-3-7-14(13)15(16)12-17/h2-3,6-9H,4-5,10-12H2,1H3
InChIKeyMXLBXXAPRJNYPG-UHFFFAOYSA-N
XLogP4.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 54.38
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-(chloromethyl)-2-heptoxynaphthalene
CID 43505662
1-(chloromethyl)-2-(4,4,4-trifluorobutoxy)naphthalene
CID 115514409
1-(chloromethyl)-2-(2,2,2-trifluoroethoxy)naphthalene
CID 43505685
1-(chloromethyl)-2-(4-methoxybutoxy)benzene
CID 104648077
1-(bromomethyl)-2-hexoxynaphthalene
CID 43505804
[2-(3-methoxypropoxy)naphthalen-1-yl]boronic acid
CID 54911339
3-[1-[(2-methoxyethylamino)methyl]naphthalen-2-yl]oxypropan-1-ol
CID 63057433
1-ethyl-2-propoxynaphthalene
CID 129259410
N-[[2-(2-methoxyethoxy)naphthalen-1-yl]methyl]propan-1-amine
CID 43505546
3-methoxy-N-[[2-(2-methylpropoxy)naphthalen-1-yl]methyl]propan-1-amine
CID 54849354
1-(2-chlorophenyl)-N-[[2-(2-methoxyethoxy)naphthalen-1-yl]methyl]methanamine
CID 54849395
N-[[2-(2-methoxyethoxy)naphthalen-1-yl]methyl]-2-methylpropan-1-amine
CID 63055930

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene?
The IUPAC name of 1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene (CID 104648105) is 1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene.
What is the SMILES notation for 1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene?
The canonical SMILES for 1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene is COCCCCOc1ccc2ccccc2c1CCl.
What is the InChIKey of 1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene?
The InChIKey is MXLBXXAPRJNYPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO2/c1-18-10-4-5-11-19-16-9-8-13-6-2-3-7-14(13)15(16)12-17/h2-3,6-9H,4-5,10-12H2,1H3.
What are the key properties of 1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene?
1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene has a molecular weight of 278.78 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2-(4-methoxybutoxy)naphthalene is sourced from PubChem (CID 104648105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).