1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene

C16H24Br2O — CID 66042556

IUPAC1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene
SMILESCC(C)CCOCCC(CBr)Cc1ccccc1Br
InChIInChI=1S/C16H24Br2O/c1-13(2)7-9-19-10-8-14(12-17)11-15-5-3-4-6-16(15)18/h3-6,13-14H,7-12H2,1-2H3
InChIKeyMAELBRBAPBDSPZ-UHFFFAOYSA-N
MW392.18 g/mol
LogP5.46
Rot. Bonds9

About 1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene

1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene (PubChem CID 66042556) has the molecular formula C16H24Br2O and a molecular weight of 392.18 g/mol. Its IUPAC name is 1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene.

Molecular Properties

Compound Name1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene
PubChem CID66042556
Molecular FormulaC16H24Br2O
Molecular Weight392.18 g/mol
Exact Mass390.02
IUPAC Name1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene
SMILESCC(C)CCOCCC(CBr)Cc1ccccc1Br
InChIInChI=1S/C16H24Br2O/c1-13(2)7-9-19-10-8-14(12-17)11-15-5-3-4-6-16(15)18/h3-6,13-14H,7-12H2,1-2H3
InChIKeyMAELBRBAPBDSPZ-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.18
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-bromophenyl)methyl]-N-methyl-4-(3-methylbutoxy)butan-1-amine
CID 62516836
1-bromo-2-[2-(3-methylbutoxy)ethyl]benzene
CID 91691606
1-bromo-2-[2-(bromomethyl)-3-methoxypropyl]benzene
CID 103985183
2-[(2-bromophenyl)methyl]-4-(3-methylbutoxy)butanoic acid
CID 61484392
2-[(2-bromophenyl)methyl]-4-(2-methylpropoxy)-N-propylbutan-1-amine
CID 106456752
1-[2-(bromomethyl)-5-methylhexyl]-2-methylbenzene
CID 66040938
1-[2-(bromomethyl)-5-methylhexyl]-2-methoxybenzene
CID 66041959
N-[2-[(2-bromophenyl)methyl]-4-butoxybutyl]cyclopropanamine
CID 62514411
2-[(2-bromophenyl)methyl]-N-ethyl-5-methylhexan-1-amine
CID 63520892
1-[2-(bromomethyl)-5-ethoxypentyl]-2-methylbenzene
CID 66041741
2-[(2-bromophenyl)methyl]-5-ethoxy-N-propan-2-ylpentan-1-amine
CID 65180423
benzene-1,2-diol;3-methyl-1-(3-methylbutoxy)butane
CID 175551750

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene?
The IUPAC name of 1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene (CID 66042556) is 1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene.
What is the SMILES notation for 1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene?
The canonical SMILES for 1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene is CC(C)CCOCCC(CBr)Cc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene?
The InChIKey is MAELBRBAPBDSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2O/c1-13(2)7-9-19-10-8-14(12-17)11-15-5-3-4-6-16(15)18/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of 1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene?
1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene has a molecular weight of 392.18 g/mol, XLogP of 5.46, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[2-(bromomethyl)-4-(3-methylbutoxy)butyl]benzene is sourced from PubChem (CID 66042556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).