2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene

C19H21BrO — CID 63443862

IUPAC2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene
SMILESCOc1ccc2cc(C(Br)C3CC4CCC3C4)ccc2c1
InChIInChI=1S/C19H21BrO/c1-21-17-7-6-13-10-16(5-4-14(13)11-17)19(20)18-9-12-2-3-15(18)8-12/h4-7,10-12,15,18-19H,2-3,8-9H2,1H3
InChIKeyLADMRSZLBMZMRS-UHFFFAOYSA-N
MW345.28 g/mol
LogP5.72
Rot. Bonds3

About 2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene

2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene (PubChem CID 63443862) has the molecular formula C19H21BrO and a molecular weight of 345.28 g/mol. Its IUPAC name is 2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene.

Molecular Properties

Compound Name2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene
PubChem CID63443862
Molecular FormulaC19H21BrO
Molecular Weight345.28 g/mol
Exact Mass344.08
IUPAC Name2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene
SMILESCOc1ccc2cc(C(Br)C3CC4CCC3C4)ccc2c1
InChIInChI=1S/C19H21BrO/c1-21-17-7-6-13-10-16(5-4-14(13)11-17)19(20)18-9-12-2-3-15(18)8-12/h4-7,10-12,15,18-19H,2-3,8-9H2,1H3
InChIKeyLADMRSZLBMZMRS-UHFFFAOYSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.28
LogP ≤ 55.72
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-[bromo-(2-methylcyclopentyl)methyl]-6-methoxynaphthalene
CID 107182341
2-[bromo-(2,4,6-trimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63438798
2-[bromo(cyclohexyl)methyl]-6-methoxynaphthalene
CID 63444266
2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane
CID 63435569
2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63429581
7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437502
2-bicyclo[2.2.1]heptanyl-(3,4-dimethoxyphenyl)methanamine
CID 61364735
2-[bromo-(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 104546461
2-[chloro-(2-methylcyclopentyl)methyl]-6-methoxynaphthalene
CID 107182339
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-bromo-5-methoxybenzamide
CID 98307224
N-[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-4-methoxybenzamide
CID 98233696
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-6-methoxy-1,3-benzothiazol-2-amine
CID 79516240

Frequently Asked Questions

What is the IUPAC name of 2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene?
The IUPAC name of 2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene (CID 63443862) is 2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene.
What is the SMILES notation for 2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene?
The canonical SMILES for 2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene is COc1ccc2cc(C(Br)C3CC4CCC3C4)ccc2c1.
What is the InChIKey of 2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene?
The InChIKey is LADMRSZLBMZMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO/c1-21-17-7-6-13-10-16(5-4-14(13)11-17)19(20)18-9-12-2-3-15(18)8-12/h4-7,10-12,15,18-19H,2-3,8-9H2,1H3.
What are the key properties of 2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene?
2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene has a molecular weight of 345.28 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene is sourced from PubChem (CID 63443862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).