1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene

C18H21BrO — CID 79308109

IUPAC1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene
SMILESCCC(Br)C(C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H21BrO/c1-3-18(19)14(2)16-9-11-17(12-10-16)20-13-15-7-5-4-6-8-15/h4-12,14,18H,3,13H2,1-2H3
InChIKeyFQQVHPNVOOCJAV-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.54
Rot. Bonds6

About 1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene

1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene (PubChem CID 79308109) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene.

Molecular Properties

Compound Name1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene
PubChem CID79308109
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene
SMILESCCC(Br)C(C)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C18H21BrO/c1-3-18(19)14(2)16-9-11-17(12-10-16)20-13-15-7-5-4-6-8-15/h4-12,14,18H,3,13H2,1-2H3
InChIKeyFQQVHPNVOOCJAV-UHFFFAOYSA-N
XLogP5.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene 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

1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
1-(4-phenylmethoxyphenyl)ethanethiol
CID 43124131
1-butan-2-yl-4-(phenoxymethyl)benzene
CID 59819141
1-(3-methyl-1-propan-2-yloxybutan-2-yl)-4-phenylmethoxybenzene
CID 58499092
1-phenylmethoxy-4-(2-propan-2-yloxyethoxy)benzene
CID 58914302
1-(4,4-dimethylpentan-2-yl)-4-phenylmethoxybenzene
CID 23566423
N-methoxy-1-(4-phenylmethoxyphenyl)ethanamine
CID 82707269
1-hex-5-yn-3-yl-4-phenylmethoxybenzene
CID 83932960
4-butan-2-ylphenol;1-[(4-butan-2-ylphenoxy)methyl]-3,5-bis(phenylmethoxy)benzene
CID 158085246
ethene;1-ethoxy-4-phenylmethoxybenzene
CID 174705965
1,2-bis(4-phenylmethoxyphenyl)butan-1-one
CID 70452916
1-phenylmethoxy-4-propoxybenzene
CID 10728874

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene?
The IUPAC name of 1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene (CID 79308109) is 1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene.
What is the SMILES notation for 1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene?
The canonical SMILES for 1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene is CCC(Br)C(C)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene?
The InChIKey is FQQVHPNVOOCJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-3-18(19)14(2)16-9-11-17(12-10-16)20-13-15-7-5-4-6-8-15/h4-12,14,18H,3,13H2,1-2H3.
What are the key properties of 1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene?
1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene has a molecular weight of 333.27 g/mol, XLogP of 5.54, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopentan-2-yl)-4-phenylmethoxybenzene is sourced from PubChem (CID 79308109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).