[2,2-bis(bromomethyl)-4-butoxybutyl]benzene

C16H24Br2O — CID 79453191

IUPAC[2,2-bis(bromomethyl)-4-butoxybutyl]benzene
SMILESCCCCOCCC(CBr)(CBr)Cc1ccccc1
InChIInChI=1S/C16H24Br2O/c1-2-3-10-19-11-9-16(13-17,14-18)12-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3
InChIKeyNICSSNASXYXRPN-UHFFFAOYSA-N
MW392.18 g/mol
LogP5.21
Rot. Bonds10

About [2,2-bis(bromomethyl)-4-butoxybutyl]benzene

[2,2-bis(bromomethyl)-4-butoxybutyl]benzene (PubChem CID 79453191) has the molecular formula C16H24Br2O and a molecular weight of 392.18 g/mol. Its IUPAC name is [2,2-bis(bromomethyl)-4-butoxybutyl]benzene.

Molecular Properties

Compound Name[2,2-bis(bromomethyl)-4-butoxybutyl]benzene
PubChem CID79453191
Molecular FormulaC16H24Br2O
Molecular Weight392.18 g/mol
Exact Mass390.02
IUPAC Name[2,2-bis(bromomethyl)-4-butoxybutyl]benzene
SMILESCCCCOCCC(CBr)(CBr)Cc1ccccc1
InChIInChI=1S/C16H24Br2O/c1-2-3-10-19-11-9-16(13-17,14-18)12-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3
InChIKeyNICSSNASXYXRPN-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.18
LogP ≤ 55.21
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-benzyl-2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
CID 103185079
butoxymethylbenzene;ethane
CID 145341806
10-butoxydecylbenzene
CID 151496754
1-butoxy-5-phenylpentan-3-one
CID 115002097
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-bromobenzene
CID 79453447
2,2-diethylundecylbenzene
CID 151975771
[4-(bromomethyl)-4-ethyloctyl]benzene
CID 66047831
(2-benzyl-1-phenylhexan-2-yl)phosphane
CID 118892765
1-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-4-methylbenzene
CID 79452764
lithium;butoxymethylbenzene;hydride
CID 175482454
2-pentoxyethylbenzene
CID 3022447
3-benzyl-5-butoxy-1-phenylpentane-2,2-diamine
CID 175956431

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(bromomethyl)-4-butoxybutyl]benzene?
The IUPAC name of [2,2-bis(bromomethyl)-4-butoxybutyl]benzene (CID 79453191) is [2,2-bis(bromomethyl)-4-butoxybutyl]benzene.
What is the SMILES notation for [2,2-bis(bromomethyl)-4-butoxybutyl]benzene?
The canonical SMILES for [2,2-bis(bromomethyl)-4-butoxybutyl]benzene is CCCCOCCC(CBr)(CBr)Cc1ccccc1.
What is the InChIKey of [2,2-bis(bromomethyl)-4-butoxybutyl]benzene?
The InChIKey is NICSSNASXYXRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Br2O/c1-2-3-10-19-11-9-16(13-17,14-18)12-15-7-5-4-6-8-15/h4-8H,2-3,9-14H2,1H3.
What are the key properties of [2,2-bis(bromomethyl)-4-butoxybutyl]benzene?
[2,2-bis(bromomethyl)-4-butoxybutyl]benzene has a molecular weight of 392.18 g/mol, XLogP of 5.21, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(bromomethyl)-4-butoxybutyl]benzene is sourced from PubChem (CID 79453191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).