1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene

C18H21BrO — CID 103165911

IUPAC1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene
SMILESCCOC1CC(CC(Br)c2cccc3ccccc23)C1
InChIInChI=1S/C18H21BrO/c1-2-20-15-10-13(11-15)12-18(19)17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18H,2,10-12H2,1H3
InChIKeyKRDOYXSBGALMJT-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.48
Rot. Bonds5

About 1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene

1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene (PubChem CID 103165911) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene.

Molecular Properties

Compound Name1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene
PubChem CID103165911
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene
SMILESCCOC1CC(CC(Br)c2cccc3ccccc23)C1
InChIInChI=1S/C18H21BrO/c1-2-20-15-10-13(11-15)12-18(19)17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18H,2,10-12H2,1H3
InChIKeyKRDOYXSBGALMJT-UHFFFAOYSA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.48
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

2,5-dibromo-3-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]thiophene
CID 103165824
1-bromo-4-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]-2,5-difluorobenzene
CID 103165899
1-(2,6-dimethoxyphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103170312
4-amino-3-(2-chlorophenyl)-1-(3-ethoxycyclobutyl)butan-2-ol
CID 103167179
1-(1-benzothiophen-3-yl)-2-(3-ethoxycyclobutyl)-N-ethylethanamine
CID 103162918
N-[2-(3-ethoxycyclobutyl)-1-(2-methylphenyl)ethyl]propan-1-amine
CID 103168245
1-(3-ethoxycyclobutyl)-3-phenylpropan-2-amine
CID 103164095
1-(3-bromo-2,4-dimethoxyphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165538
[1-(2,3-dichlorophenyl)-2-(3-ethoxycyclobutyl)ethyl]hydrazine
CID 103170505
2-(3-ethoxycyclobutyl)-1-(3-ethoxyphenyl)ethanol
CID 103170186
1-(2,6-difluorophenyl)-3-(3-ethoxycyclobutyl)propan-2-ol
CID 103166461
2-(3-ethoxycyclobutyl)-1-(2,4,5-trimethylphenyl)ethanamine
CID 103168825

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene?
The IUPAC name of 1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene (CID 103165911) is 1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene.
What is the SMILES notation for 1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene?
The canonical SMILES for 1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene is CCOC1CC(CC(Br)c2cccc3ccccc23)C1.
What is the InChIKey of 1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene?
The InChIKey is KRDOYXSBGALMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-2-20-15-10-13(11-15)12-18(19)17-9-5-7-14-6-3-4-8-16(14)17/h3-9,13,15,18H,2,10-12H2,1H3.
What are the key properties of 1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene?
1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene has a molecular weight of 333.27 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(3-ethoxycyclobutyl)ethyl]naphthalene is sourced from PubChem (CID 103165911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).