2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol

C15H23BrO3 — CID 103184943

IUPAC2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol
SMILESCOCCCOCCC(CO)Cc1ccc(Br)cc1
InChIInChI=1S/C15H23BrO3/c1-18-8-2-9-19-10-7-14(12-17)11-13-3-5-15(16)6-4-13/h3-6,14,17H,2,7-12H2,1H3
InChIKeyASQQFAKIWBFKQJ-UHFFFAOYSA-N
MW331.25 g/mol
LogP3.04
Rot. Bonds10

About 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol

2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol (PubChem CID 103184943) has the molecular formula C15H23BrO3 and a molecular weight of 331.25 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol
PubChem CID103184943
Molecular FormulaC15H23BrO3
Molecular Weight331.25 g/mol
Exact Mass330.08
IUPAC Name2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol
SMILESCOCCCOCCC(CO)Cc1ccc(Br)cc1
InChIInChI=1S/C15H23BrO3/c1-18-8-2-9-19-10-7-14(12-17)11-13-3-5-15(16)6-4-13/h3-6,14,17H,2,7-12H2,1H3
InChIKeyASQQFAKIWBFKQJ-UHFFFAOYSA-N
XLogP3.04
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-[2-(bromomethyl)-4-(2-methoxyethoxy)butyl]benzene
CID 66042497
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butanoic acid
CID 103181430
2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol
CID 66058450
2-[2-(3-methoxypropoxy)ethyl]propane-1,3-diol
CID 103185077
2-[(4-bromophenyl)methyl]hexan-1-ol
CID 66059467
2-[(4-fluorophenyl)methyl]-5-methoxypentan-1-ol
CID 66060322
4-butoxy-2-[(4-chlorophenyl)methyl]butan-1-ol
CID 66058003
2-[(4-bromophenyl)methyl]-4-methoxybutan-1-amine
CID 62529185
1-(4-bromophenyl)-5-methoxypentan-2-ol
CID 62608729
2-[(4-bromophenyl)methyl]-4-methoxy-N-methylbutan-1-amine
CID 62514878
4-ethoxy-2-[(4-methoxyphenyl)methyl]butan-1-ol
CID 66058011
2-[(4-bromophenyl)methyl]-5-ethylsulfonylpentan-1-ol
CID 66058632

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol?
The IUPAC name of 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol (CID 103184943) is 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol is COCCCOCCC(CO)Cc1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol?
The InChIKey is ASQQFAKIWBFKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO3/c1-18-8-2-9-19-10-7-14(12-17)11-13-3-5-15(16)6-4-13/h3-6,14,17H,2,7-12H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol?
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol has a molecular weight of 331.25 g/mol, XLogP of 3.04, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol is sourced from PubChem (CID 103184943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).