4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene

C16H16BrClO — CID 63535725

IUPAC4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene
SMILESClc1cc(CBr)ccc1OCCCc1ccccc1
InChIInChI=1S/C16H16BrClO/c17-12-14-8-9-16(15(18)11-14)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyGOIKJCFNJBEVAU-UHFFFAOYSA-N
MW339.66 g/mol
LogP5.25
Rot. Bonds6

About 4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene

4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene (PubChem CID 63535725) has the molecular formula C16H16BrClO and a molecular weight of 339.66 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene
PubChem CID63535725
Molecular FormulaC16H16BrClO
Molecular Weight339.66 g/mol
Exact Mass338.01
IUPAC Name4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene
SMILESClc1cc(CBr)ccc1OCCCc1ccccc1
InChIInChI=1S/C16H16BrClO/c17-12-14-8-9-16(15(18)11-14)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2
InChIKeyGOIKJCFNJBEVAU-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.66
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene 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

4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene
CID 79221926
[3-bromo-4-(3-phenylpropoxy)phenyl]methanol
CID 63051637
4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene
CID 115514421
(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine
CID 63369916
[3-bromo-4-(4-phenylbutoxy)phenyl]methanol
CID 114333931
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-N-methylethanamine
CID 62912780
2-[3-chloro-4-(3-phenylpropoxy)phenyl]propanoic acid
CID 51057189
1-[3-chloro-4-(3-phenylpropoxy)phenyl]-3-methylurea
CID 12942090
1-[[4-(bromomethyl)-2-chlorophenoxy]methyl]naphthalene
CID 63534211
1,4-dichloro-2-(4-phenylbutoxy)benzene
CID 114334883
[3-bromo-4-(2-phenylethoxy)phenyl]methanol
CID 63050620
3-chloro-4-(2-phenylethoxy)benzonitrile
CID 60667396

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene?
The IUPAC name of 4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene (CID 63535725) is 4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene?
The canonical SMILES for 4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene is Clc1cc(CBr)ccc1OCCCc1ccccc1.
What is the InChIKey of 4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene?
The InChIKey is GOIKJCFNJBEVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrClO/c17-12-14-8-9-16(15(18)11-14)19-10-4-7-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,12H2.
What are the key properties of 4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene?
4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene has a molecular weight of 339.66 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene is sourced from PubChem (CID 63535725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).