1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene

C17H27BrO — CID 115492516

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene
SMILESCCCCc1ccc(OCC(CBr)C(C)(C)C)cc1
InChIInChI=1S/C17H27BrO/c1-5-6-7-14-8-10-16(11-9-14)19-13-15(12-18)17(2,3)4/h8-11,15H,5-7,12-13H2,1-4H3
InChIKeyFOHAIWLSELOZQD-UHFFFAOYSA-N
MW327.31 g/mol
LogP5.47
Rot. Bonds7

About 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene

1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene (PubChem CID 115492516) has the molecular formula C17H27BrO and a molecular weight of 327.31 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene
PubChem CID115492516
Molecular FormulaC17H27BrO
Molecular Weight327.31 g/mol
Exact Mass326.12
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene
SMILESCCCCc1ccc(OCC(CBr)C(C)(C)C)cc1
InChIInChI=1S/C17H27BrO/c1-5-6-7-14-8-10-16(11-9-14)19-13-15(12-18)17(2,3)4/h8-11,15H,5-7,12-13H2,1-4H3
InChIKeyFOHAIWLSELOZQD-UHFFFAOYSA-N
XLogP5.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.31
LogP ≤ 55.47
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-(4-pentylphenoxy)propan-2-ol
CID 142276328
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-(trifluoromethyl)benzene
CID 65016574
3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide
CID 65015481
1-hexoxy-4-pentylbenzene
CID 54277450
1-(8-bromooctoxy)-4-octylbenzene
CID 71362088
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
1-(4-bromobutoxy)-4-butylbenzene
CID 67807255
3-(4-butylphenoxy)-2-methylpropan-1-amine
CID 115492916
1-(4-butylphenoxy)-3-methylpentan-2-amine
CID 115492419
1-butyl-4-[2-(4-ethoxyphenyl)propan-2-yl]benzene
CID 54365174
1-butyl-4-[2-[4-[2-(4-ethoxyphenyl)propan-2-yl]phenyl]propan-2-yl]benzene
CID 170603027

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene (CID 115492516) is 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene is CCCCc1ccc(OCC(CBr)C(C)(C)C)cc1.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene?
The InChIKey is FOHAIWLSELOZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrO/c1-5-6-7-14-8-10-16(11-9-14)19-13-15(12-18)17(2,3)4/h8-11,15H,5-7,12-13H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene?
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene has a molecular weight of 327.31 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutoxy]-4-butylbenzene is sourced from PubChem (CID 115492516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).