2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane

C17H23BrO — CID 66050817

IUPAC2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(C)cc1CC1(CBr)CC2CCC1C2
InChIInChI=1S/C17H23BrO/c1-12-3-6-16(19-2)14(7-12)10-17(11-18)9-13-4-5-15(17)8-13/h3,6-7,13,15H,4-5,8-11H2,1-2H3
InChIKeyFBEOGDJWQDYQIC-UHFFFAOYSA-N
MW323.27 g/mol
LogP4.75
Rot. Bonds4

About 2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane

2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane (PubChem CID 66050817) has the molecular formula C17H23BrO and a molecular weight of 323.27 g/mol. Its IUPAC name is 2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane
PubChem CID66050817
Molecular FormulaC17H23BrO
Molecular Weight323.27 g/mol
Exact Mass322.09
IUPAC Name2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane
SMILESCOc1ccc(C)cc1CC1(CBr)CC2CCC1C2
InChIInChI=1S/C17H23BrO/c1-12-3-6-16(19-2)14(7-12)10-17(11-18)9-13-4-5-15(17)8-13/h3,6-7,13,15H,4-5,8-11H2,1-2H3
InChIKeyFBEOGDJWQDYQIC-UHFFFAOYSA-N
XLogP4.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.75
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-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 66047756
2-(bromomethyl)-2-[(2,5-difluorophenyl)methyl]bicyclo[2.2.1]heptane
CID 66049494
[2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine
CID 55106776
1-[(2-methoxy-5-methylphenyl)methyl]-3,5-dimethylcyclohexan-1-ol
CID 64736144
2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane
CID 66049067
1-[2-[(2-chloro-4-methylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]-N-methylmethanamine
CID 106869493
1-[(2-methoxy-5-methylphenyl)methyl]cyclopentan-1-ol
CID 62161336
N-[(1-cyclopropylcyclopropyl)methyl]-1-(2-methoxy-5-methylphenyl)methanamine
CID 103838733
5-[[2-(bromomethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-1-ethyl-3-methylpyrazole
CID 66049499
2-[(3-bromo-4-methoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 65019830
4-tert-butyl-1-[(2-methoxy-5-methylphenyl)methyl]cyclohexan-1-ol
CID 63406908
1-[(2-methoxy-5-methylphenyl)methyl]cycloheptan-1-amine
CID 55042036

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane (CID 66050817) is 2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane is COc1ccc(C)cc1CC1(CBr)CC2CCC1C2.
What is the InChIKey of 2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane?
The InChIKey is FBEOGDJWQDYQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO/c1-12-3-6-16(19-2)14(7-12)10-17(11-18)9-13-4-5-15(17)8-13/h3,6-7,13,15H,4-5,8-11H2,1-2H3.
What are the key properties of 2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane?
2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane has a molecular weight of 323.27 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 66050817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).