1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene

C17H21ClO — CID 63430865

IUPAC1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene
SMILESCCC(CC)C(Cl)c1ccc(OC)c2ccccc12
InChIInChI=1S/C17H21ClO/c1-4-12(5-2)17(18)15-10-11-16(19-3)14-9-7-6-8-13(14)15/h6-12,17H,4-5H2,1-3H3
InChIKeyDMPAVFFNXPTFBL-UHFFFAOYSA-N
MW276.81 g/mol
LogP5.56
Rot. Bonds5

About 1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene

1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene (PubChem CID 63430865) has the molecular formula C17H21ClO and a molecular weight of 276.81 g/mol. Its IUPAC name is 1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene.

Molecular Properties

Compound Name1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene
PubChem CID63430865
Molecular FormulaC17H21ClO
Molecular Weight276.81 g/mol
Exact Mass276.13
IUPAC Name1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene
SMILESCCC(CC)C(Cl)c1ccc(OC)c2ccccc12
InChIInChI=1S/C17H21ClO/c1-4-12(5-2)17(18)15-10-11-16(19-3)14-9-7-6-8-13(14)15/h6-12,17H,4-5H2,1-3H3
InChIKeyDMPAVFFNXPTFBL-UHFFFAOYSA-N
XLogP5.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.81
LogP ≤ 55.56
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

1-(1-chlorobutyl)-4-methoxynaphthalene
CID 63430592
1-methoxy-4-[2,2,2-trichloro-1-(4-methoxynaphthalen-1-yl)ethyl]naphthalene
CID 2202790
2-(1-chloro-2-ethylbutyl)-1,4-dimethoxybenzene
CID 63429238
1-(4-methoxynaphthalen-1-yl)-N,2-dimethylbutan-1-amine
CID 43480864
(1R)-1-(4-methoxynaphthalen-1-yl)ethanol
CID 82758527
1-(1-bromo-2-methylpropyl)-4-methoxynaphthalene
CID 63439056
1-(4-methoxynaphthalen-1-yl)octan-1-ol
CID 63426458
1-(4-methoxynaphthalen-1-yl)propane-1,2,3-triol
CID 170818647
(1R)-1-(4-methoxynaphthalen-1-yl)hexan-1-amine;hydrochloride
CID 171213235
1-(4-methoxynaphthalen-1-yl)-2,2-dimethylpropan-1-ol
CID 61101734
2,4-bis(4-methoxynaphthalen-1-yl)pentan-3-one
CID 151420468
(1R)-1-(4-methoxynaphthalen-1-yl)-3-methylbutan-1-amine;hydrochloride
CID 171213236

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene?
The IUPAC name of 1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene (CID 63430865) is 1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene.
What is the SMILES notation for 1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene?
The canonical SMILES for 1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene is CCC(CC)C(Cl)c1ccc(OC)c2ccccc12.
What is the InChIKey of 1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene?
The InChIKey is DMPAVFFNXPTFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO/c1-4-12(5-2)17(18)15-10-11-16(19-3)14-9-7-6-8-13(14)15/h6-12,17H,4-5H2,1-3H3.
What are the key properties of 1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene?
1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene has a molecular weight of 276.81 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-ethylbutyl)-4-methoxynaphthalene is sourced from PubChem (CID 63430865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).