1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene

C14H18Br2O — CID 116540736

IUPAC1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene
SMILESCOc1ccc(Br)c(CC2(C)CCC(Br)C2)c1
InChIInChI=1S/C14H18Br2O/c1-14(6-5-11(15)9-14)8-10-7-12(17-2)3-4-13(10)16/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyNLEVDBSMPNEINX-UHFFFAOYSA-N
MW362.11 g/mol
LogP4.95
Rot. Bonds3

About 1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene

1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene (PubChem CID 116540736) has the molecular formula C14H18Br2O and a molecular weight of 362.11 g/mol. Its IUPAC name is 1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene
PubChem CID116540736
Molecular FormulaC14H18Br2O
Molecular Weight362.11 g/mol
Exact Mass359.97
IUPAC Name1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene
SMILESCOc1ccc(Br)c(CC2(C)CCC(Br)C2)c1
InChIInChI=1S/C14H18Br2O/c1-14(6-5-11(15)9-14)8-10-7-12(17-2)3-4-13(10)16/h3-4,7,11H,5-6,8-9H2,1-2H3
InChIKeyNLEVDBSMPNEINX-UHFFFAOYSA-N
XLogP4.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.11
LogP ≤ 54.95
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

3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one
CID 116538441
[1-[(2-bromo-5-methoxyphenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 65389985
3-amino-1-[(2-bromo-5-methoxyphenyl)methyl]cyclopentan-1-ol
CID 80561589
N-[[1-[(2-bromo-5-methoxyphenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66026670
N-[(2-bromo-5-methoxyphenyl)methyl]cyclopropanamine
CID 43163816
3-[(2-bromo-5-methoxyphenyl)methyl]-1,5-dimethylpyrrolidin-3-ol
CID 81467434
1-[(2-bromo-5-methoxyphenyl)methyl]-4-propylcyclohexane-1-carbonitrile
CID 65423677
[4-[(2-bromo-5-methoxyphenyl)methyl]oxan-4-yl]methanamine
CID 65326731
3-[(2-bromo-5-methoxyphenyl)methyl]-2-methyloxolane-3-carboxylic acid
CID 114533873
N-[[3-[(2-bromo-5-methoxyphenyl)methyl]oxolan-3-yl]methyl]cyclopropanamine
CID 65326682
4-[(3-bromo-1-methylcyclopentyl)methyl]-1,2-dimethylbenzene
CID 116540815
3-(2-bromo-5-methoxyphenyl)-2-cyclopentyl-N-methylpropan-1-amine
CID 112569796

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene?
The IUPAC name of 1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene (CID 116540736) is 1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene.
What is the SMILES notation for 1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene?
The canonical SMILES for 1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene is COc1ccc(Br)c(CC2(C)CCC(Br)C2)c1.
What is the InChIKey of 1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene?
The InChIKey is NLEVDBSMPNEINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2O/c1-14(6-5-11(15)9-14)8-10-7-12(17-2)3-4-13(10)16/h3-4,7,11H,5-6,8-9H2,1-2H3.
What are the key properties of 1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene?
1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene has a molecular weight of 362.11 g/mol, XLogP of 4.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(3-bromo-1-methylcyclopentyl)methyl]-4-methoxybenzene is sourced from PubChem (CID 116540736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).