1-(4-bromo-2-methylpentyl)-2-methoxybenzene

C13H19BrO — CID 64721690

IUPAC1-(4-bromo-2-methylpentyl)-2-methoxybenzene
SMILESCOc1ccccc1CC(C)CC(C)Br
InChIInChI=1S/C13H19BrO/c1-10(8-11(2)14)9-12-6-4-5-7-13(12)15-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyURLRWXPNFDOZFX-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.05
Rot. Bonds5

About 1-(4-bromo-2-methylpentyl)-2-methoxybenzene

1-(4-bromo-2-methylpentyl)-2-methoxybenzene (PubChem CID 64721690) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(4-bromo-2-methylpentyl)-2-methoxybenzene.

Molecular Properties

Compound Name1-(4-bromo-2-methylpentyl)-2-methoxybenzene
PubChem CID64721690
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(4-bromo-2-methylpentyl)-2-methoxybenzene
SMILESCOc1ccccc1CC(C)CC(C)Br
InChIInChI=1S/C13H19BrO/c1-10(8-11(2)14)9-12-6-4-5-7-13(12)15-3/h4-7,10-11H,8-9H2,1-3H3
InChIKeyURLRWXPNFDOZFX-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.05
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-methoxyphenyl)-2-methylpropan-1-amine
CID 22024848
(2R)-1-(2-methoxyphenyl)propan-2-ol
CID 6951555
[(2R)-1-(2-methoxyphenyl)propan-2-yl]azanium
CID 7432380
1-(2-methoxyphenyl)propan-2-amine;hydrochloride
CID 3029810
1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene
CID 66041959
(1S)-1,2-bis(2-methoxyphenyl)ethanamine
CID 36689288
(1R)-1,2-bis(2-methoxyphenyl)ethanamine
CID 40618713
2-bromo-5-[1-bromo-2-(2-methoxyphenyl)ethyl]thiophene
CID 63443929
1-(2-methoxyphenyl)-N,4-dimethylpentan-2-amine
CID 61066103
ethane;1-methoxy-2-(propan-2-yloxymethyl)benzene
CID 154665730
1-(2-methoxyphenyl)-3-methylpentan-2-ol
CID 63018266
1-(3-bromo-2-methylpropyl)-2-(2-methoxyethoxy)benzene
CID 104662872

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylpentyl)-2-methoxybenzene?
The IUPAC name of 1-(4-bromo-2-methylpentyl)-2-methoxybenzene (CID 64721690) is 1-(4-bromo-2-methylpentyl)-2-methoxybenzene.
What is the SMILES notation for 1-(4-bromo-2-methylpentyl)-2-methoxybenzene?
The canonical SMILES for 1-(4-bromo-2-methylpentyl)-2-methoxybenzene is COc1ccccc1CC(C)CC(C)Br.
What is the InChIKey of 1-(4-bromo-2-methylpentyl)-2-methoxybenzene?
The InChIKey is URLRWXPNFDOZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-10(8-11(2)14)9-12-6-4-5-7-13(12)15-3/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-(4-bromo-2-methylpentyl)-2-methoxybenzene?
1-(4-bromo-2-methylpentyl)-2-methoxybenzene has a molecular weight of 271.20 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylpentyl)-2-methoxybenzene is sourced from PubChem (CID 64721690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).