6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene

C18H19BrO — CID 63439446

IUPAC6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccccc1C(Br)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H19BrO/c1-20-17-9-5-4-8-16(17)18(19)15-11-10-13-6-2-3-7-14(13)12-15/h4-5,8-12,18H,2-3,6-7H2,1H3
InChIKeyXUTSQRBGMOZYMT-UHFFFAOYSA-N
MW331.25 g/mol
LogP5.06
Rot. Bonds3

About 6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene

6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 63439446) has the molecular formula C18H19BrO and a molecular weight of 331.25 g/mol. Its IUPAC name is 6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID63439446
Molecular FormulaC18H19BrO
Molecular Weight331.25 g/mol
Exact Mass330.06
IUPAC Name6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
SMILESCOc1ccccc1C(Br)c1ccc2c(c1)CCCC2
InChIInChI=1S/C18H19BrO/c1-20-17-9-5-4-8-16(17)18(19)15-11-10-13-6-2-3-7-14(13)12-15/h4-5,8-12,18H,2-3,6-7H2,1H3
InChIKeyXUTSQRBGMOZYMT-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.25
LogP ≤ 55.06
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

5-[bromo-(5-fluoro-2-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63441578
6-[bromo-(2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 61097211
1-(2-methoxyphenyl)-N-methyl-1-(5,6,7,8-tetrahydronaphthalen-2-yl)methanamine
CID 43480670
5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63440402
5-[bromo-(4-methoxyphenyl)methyl]-2,3-dihydro-1H-indene
CID 63437562
N-[2,3-dihydro-1H-inden-5-yl-(2-methoxyphenyl)methyl]ethanamine
CID 43491773
2-methoxy-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]aniline
CID 43110062
6-[bromo-(5-fluoro-2-methylphenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63438997
6-[bromo-(2,5-dibromophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 114374963
5-[bromo-(2,3-difluorophenyl)methyl]-2,3-dihydro-1H-indene
CID 55198009
6-[bromo-(2-bromo-4-fluorophenyl)methyl]-1,2,3,4-tetrahydronaphthalene
CID 63439529
5-[bromo-(2,3-dichlorophenyl)methyl]-2,3-dihydro-1H-indene
CID 63440400

Frequently Asked Questions

What is the IUPAC name of 6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene (CID 63439446) is 6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene is COc1ccccc1C(Br)c1ccc2c(c1)CCCC2.
What is the InChIKey of 6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is XUTSQRBGMOZYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO/c1-20-17-9-5-4-8-16(17)18(19)15-11-10-13-6-2-3-7-14(13)12-15/h4-5,8-12,18H,2-3,6-7H2,1H3.
What are the key properties of 6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene?
6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 331.25 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bromo-(2-methoxyphenyl)methyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 63439446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).