2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene

C19H31BrO — CID 65005932

IUPAC2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene
SMILESCCCC(CBr)(CCC)COc1cc(C)ccc1C(C)C
InChIInChI=1S/C19H31BrO/c1-6-10-19(13-20,11-7-2)14-21-18-12-16(5)8-9-17(18)15(3)4/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3
InChIKeyZEFOYECLGZLQAF-UHFFFAOYSA-N
MW355.36 g/mol
LogP6.48
Rot. Bonds9

About 2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene

2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene (PubChem CID 65005932) has the molecular formula C19H31BrO and a molecular weight of 355.36 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene
PubChem CID65005932
Molecular FormulaC19H31BrO
Molecular Weight355.36 g/mol
Exact Mass354.16
IUPAC Name2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene
SMILESCCCC(CBr)(CCC)COc1cc(C)ccc1C(C)C
InChIInChI=1S/C19H31BrO/c1-6-10-19(13-20,11-7-2)14-21-18-12-16(5)8-9-17(18)15(3)4/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3
InChIKeyZEFOYECLGZLQAF-UHFFFAOYSA-N
XLogP6.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.36
LogP ≤ 56.48
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

methyl 2-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]pentanoate
CID 55584646
3-[[2-[(1S)-1-hydroxyethyl]-5-methylphenoxy]methyl]pentan-3-ol
CID 104930653
2-methoxy-N-(2-methoxyethyl)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]ethanamine
CID 5262022
2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 681895
3-(5-methyl-2-propan-2-ylphenoxy)-N,N-dipropylpropan-1-amine;oxalic acid
CID 2934936
2,2-dimethyl-3-(5-methyl-2-propan-2-ylphenoxy)-N-(2-methylpropyl)propan-1-amine
CID 79619901
butyl-methyl-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]azanium
CID 2581375
4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963
propan-2-yl 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 54941393
1-[2-(bromomethyl)-2-propylpentoxy]-4-butan-2-ylbenzene
CID 107664467
N'-butyl-2-(5-methyl-2-propan-2-ylphenoxy)acetohydrazide
CID 4213436
2-[(4-bromo-2-fluorophenyl)methoxy]-4-methyl-1-propan-2-ylbenzene
CID 60627989

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene?
The IUPAC name of 2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene (CID 65005932) is 2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene?
The canonical SMILES for 2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene is CCCC(CBr)(CCC)COc1cc(C)ccc1C(C)C.
What is the InChIKey of 2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene?
The InChIKey is ZEFOYECLGZLQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31BrO/c1-6-10-19(13-20,11-7-2)14-21-18-12-16(5)8-9-17(18)15(3)4/h8-9,12,15H,6-7,10-11,13-14H2,1-5H3.
What are the key properties of 2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene?
2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene has a molecular weight of 355.36 g/mol, XLogP of 6.48, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-propylpentoxy]-4-methyl-1-propan-2-ylbenzene is sourced from PubChem (CID 65005932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).