2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane

C18H25Br — CID 63435569

IUPAC2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane
SMILESCC(C)Cc1ccc(C(Br)C2CC3CCC2C3)cc1
InChIInChI=1S/C18H25Br/c1-12(2)9-13-3-6-15(7-4-13)18(19)17-11-14-5-8-16(17)10-14/h3-4,6-7,12,14,16-18H,5,8-11H2,1-2H3
InChIKeyZSIOBRDLSQBBEA-UHFFFAOYSA-N
MW321.30 g/mol
LogP5.76
Rot. Bonds4

About 2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane

2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane (PubChem CID 63435569) has the molecular formula C18H25Br and a molecular weight of 321.30 g/mol. Its IUPAC name is 2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane
PubChem CID63435569
Molecular FormulaC18H25Br
Molecular Weight321.30 g/mol
Exact Mass320.11
IUPAC Name2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane
SMILESCC(C)Cc1ccc(C(Br)C2CC3CCC2C3)cc1
InChIInChI=1S/C18H25Br/c1-12(2)9-13-3-6-15(7-4-13)18(19)17-11-14-5-8-16(17)10-14/h3-4,6-7,12,14,16-18H,5,8-11H2,1-2H3
InChIKeyZSIOBRDLSQBBEA-UHFFFAOYSA-N
XLogP5.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.30
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-6-methoxynaphthalene
CID 63443862
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-(4-methoxyphenyl)propan-2-amine
CID 43508713
2-(dibromomethyl)bicyclo[2.2.1]heptane
CID 68736675
1-(1-bromo-2-cyclopropylethyl)-4-(2-methylpropyl)benzene
CID 63435610
7-[2-bicyclo[2.2.1]heptanyl(bromo)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63437502
4-[2-amino-2-[(2S)-2-bicyclo[2.2.1]heptanyl]ethyl]aniline
CID 68510516
1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-2-(4-methylphenyl)ethanamine
CID 61365937
1-(2-bicyclo[2.2.1]heptanyl)-N-(2-phenylethyl)ethanamine
CID 43178312
1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-2-(4-methylphenyl)ethanamine
CID 63527764
(1R)-N-benzyl-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethanamine
CID 129428816
N-benzyl-1-(2-bicyclo[2.2.1]heptanyl)ethanamine
CID 43178334
1-(2-bicyclo[2.2.1]heptanyl)-N-methyl-2-phenylethanamine
CID 61365938

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane (CID 63435569) is 2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane is CC(C)Cc1ccc(C(Br)C2CC3CCC2C3)cc1.
What is the InChIKey of 2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane?
The InChIKey is ZSIOBRDLSQBBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25Br/c1-12(2)9-13-3-6-15(7-4-13)18(19)17-11-14-5-8-16(17)10-14/h3-4,6-7,12,14,16-18H,5,8-11H2,1-2H3.
What are the key properties of 2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane?
2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane has a molecular weight of 321.30 g/mol, XLogP of 5.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-[4-(2-methylpropyl)phenyl]methyl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 63435569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).