1-(3-bromo-2-methylpropyl)-4-propoxybenzene

C13H19BrO — CID 64673355

IUPAC1-(3-bromo-2-methylpropyl)-4-propoxybenzene
SMILESCCCOc1ccc(CC(C)CBr)cc1
InChIInChI=1S/C13H19BrO/c1-3-8-15-13-6-4-12(5-7-13)9-11(2)10-14/h4-7,11H,3,8-10H2,1-2H3
InChIKeyJKVLBKONNUXFCC-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.05
Rot. Bonds6

About 1-(3-bromo-2-methylpropyl)-4-propoxybenzene

1-(3-bromo-2-methylpropyl)-4-propoxybenzene (PubChem CID 64673355) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(3-bromo-2-methylpropyl)-4-propoxybenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methylpropyl)-4-propoxybenzene
PubChem CID64673355
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(3-bromo-2-methylpropyl)-4-propoxybenzene
SMILESCCCOc1ccc(CC(C)CBr)cc1
InChIInChI=1S/C13H19BrO/c1-3-8-15-13-6-4-12(5-7-13)9-11(2)10-14/h4-7,11H,3,8-10H2,1-2H3
InChIKeyJKVLBKONNUXFCC-UHFFFAOYSA-N
XLogP4.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
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

1-(3-bromo-2-methylpropyl)-4-ethoxybenzene
CID 64671005
1-(4-propoxyphenyl)propan-2-amine;hydrochloride
CID 3027264
1-(3-bromo-2-methylpropyl)-4-propylbenzene
CID 64671393
ethane;2-methyl-3-(4-propoxyphenyl)propanoic acid
CID 144819636
1-(bromomethyl)-4-(4-propoxyphenoxy)benzene
CID 107087461
1-(3-bromo-2-methylpropyl)-4-(trifluoromethoxy)benzene
CID 66048084
1-[4-(2-bromoethoxy)phenyl]propan-2-amine
CID 170864441
1-decoxy-4-(2-methylpropyl)benzene
CID 58996843
1-propan-2-yloxy-4-propoxybenzene
CID 57276091
1-ethoxy-4-[(4-propoxyphenyl)methyl]benzene
CID 21338136
1-[(2R)-2-methylbutyl]-4-(2-methylpropoxy)benzene
CID 144625021
2-methyl-N-[(4-propoxyphenyl)methyl]propan-1-amine
CID 28610770

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylpropyl)-4-propoxybenzene?
The IUPAC name of 1-(3-bromo-2-methylpropyl)-4-propoxybenzene (CID 64673355) is 1-(3-bromo-2-methylpropyl)-4-propoxybenzene.
What is the SMILES notation for 1-(3-bromo-2-methylpropyl)-4-propoxybenzene?
The canonical SMILES for 1-(3-bromo-2-methylpropyl)-4-propoxybenzene is CCCOc1ccc(CC(C)CBr)cc1.
What is the InChIKey of 1-(3-bromo-2-methylpropyl)-4-propoxybenzene?
The InChIKey is JKVLBKONNUXFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-3-8-15-13-6-4-12(5-7-13)9-11(2)10-14/h4-7,11H,3,8-10H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylpropyl)-4-propoxybenzene?
1-(3-bromo-2-methylpropyl)-4-propoxybenzene has a molecular weight of 271.20 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylpropyl)-4-propoxybenzene is sourced from PubChem (CID 64673355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).