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

C14H21BrO3 — CID 66058450

IUPAC2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol
SMILESCOCCOCCC(CO)Cc1cccc(Br)c1
InChIInChI=1S/C14H21BrO3/c1-17-7-8-18-6-5-13(11-16)9-12-3-2-4-14(15)10-12/h2-4,10,13,16H,5-9,11H2,1H3
InChIKeySPNASYVWEMMOGU-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.65
Rot. Bonds9

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

2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol (PubChem CID 66058450) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol
PubChem CID66058450
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol
SMILESCOCCOCCC(CO)Cc1cccc(Br)c1
InChIInChI=1S/C14H21BrO3/c1-17-7-8-18-6-5-13(11-16)9-12-3-2-4-14(15)10-12/h2-4,10,13,16H,5-9,11H2,1H3
InChIKeySPNASYVWEMMOGU-UHFFFAOYSA-N
XLogP2.65
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromophenyl)methyl]-4-[2-(2-methoxyethoxy)ethoxy]butan-1-amine
CID 104566257
2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol
CID 66058870
2-[(4-bromophenyl)methyl]-4-(3-methoxypropoxy)butan-1-ol
CID 103184943
2-[(3-bromophenyl)methyl]-N-(2-methoxyethyl)-4-propoxybutan-1-amine
CID 106456966
1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene
CID 106459640
2-[(3-chlorophenyl)methyl]-4-methoxybutan-1-ol
CID 66057400
2-[(3-bromophenyl)methyl]-6-methylheptan-1-ol
CID 83168879
2-[(3-bromophenyl)methyl]-5,5-dimethylhexan-1-ol
CID 66060363
2-[(3-bromophenyl)methyl]-4-(3-methylbutoxy)butan-1-amine
CID 62529993
1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
CID 66049447
2-[(3-chlorophenyl)methyl]-4-(3-methylbutoxy)butan-1-ol
CID 66058445
2-[(3-bromophenyl)methyl]-4-ethylhexan-1-ol
CID 82934582

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol?
The IUPAC name of 2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol (CID 66058450) is 2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol?
The canonical SMILES for 2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol is COCCOCCC(CO)Cc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol?
The InChIKey is SPNASYVWEMMOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-17-7-8-18-6-5-13(11-16)9-12-3-2-4-14(15)10-12/h2-4,10,13,16H,5-9,11H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol?
2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol has a molecular weight of 317.22 g/mol, XLogP of 2.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]-4-(2-methoxyethoxy)butan-1-ol is sourced from PubChem (CID 66058450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).