1-(bromomethyl)-4-(4-propoxyphenoxy)benzene

C16H17BrO2 — CID 107087461

IUPAC1-(bromomethyl)-4-(4-propoxyphenoxy)benzene
SMILESCCCOc1ccc(Oc2ccc(CBr)cc2)cc1
InChIInChI=1S/C16H17BrO2/c1-2-11-18-14-7-9-16(10-8-14)19-15-5-3-13(12-17)4-6-15/h3-10H,2,11-12H2,1H3
InChIKeyNXMNTYGMCBMXCR-UHFFFAOYSA-N
MW321.21 g/mol
LogP5.16
Rot. Bonds6

About 1-(bromomethyl)-4-(4-propoxyphenoxy)benzene

1-(bromomethyl)-4-(4-propoxyphenoxy)benzene (PubChem CID 107087461) has the molecular formula C16H17BrO2 and a molecular weight of 321.21 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(4-propoxyphenoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-(4-propoxyphenoxy)benzene
PubChem CID107087461
Molecular FormulaC16H17BrO2
Molecular Weight321.21 g/mol
Exact Mass320.04
IUPAC Name1-(bromomethyl)-4-(4-propoxyphenoxy)benzene
SMILESCCCOc1ccc(Oc2ccc(CBr)cc2)cc1
InChIInChI=1S/C16H17BrO2/c1-2-11-18-14-7-9-16(10-8-14)19-15-5-3-13(12-17)4-6-15/h3-10H,2,11-12H2,1H3
InChIKeyNXMNTYGMCBMXCR-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.21
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-4-(4-ethoxyphenoxy)benzene
CID 107086638
[4-(4-propoxyphenoxy)phenyl]methanamine
CID 28971093
[4-(bromomethyl)phenyl]-(4-butoxyphenyl)diazene
CID 101188432
1-(bromomethyl)-4-[2-[2-[2-[4-(bromomethyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 59116280
1-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 102137908
1-(bromomethyl)-4-(2-propylsulfonylethoxy)benzene
CID 106726492
1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene
CID 63534329
1-(3-bromo-2-methylpropyl)-4-propoxybenzene
CID 64673355
1-ethoxy-4-[(4-propoxyphenyl)methyl]benzene
CID 21338136
1-(bromomethyl)-4-[2-(4-methylphenyl)ethoxy]benzene
CID 59435282
1-(bromomethyl)-4-(4-iodophenoxy)benzene
CID 107087514
(4-propoxyphenyl)methylhydrazine
CID 53401453

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(4-propoxyphenoxy)benzene?
The IUPAC name of 1-(bromomethyl)-4-(4-propoxyphenoxy)benzene (CID 107087461) is 1-(bromomethyl)-4-(4-propoxyphenoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-(4-propoxyphenoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-4-(4-propoxyphenoxy)benzene is CCCOc1ccc(Oc2ccc(CBr)cc2)cc1.
What is the InChIKey of 1-(bromomethyl)-4-(4-propoxyphenoxy)benzene?
The InChIKey is NXMNTYGMCBMXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrO2/c1-2-11-18-14-7-9-16(10-8-14)19-15-5-3-13(12-17)4-6-15/h3-10H,2,11-12H2,1H3.
What are the key properties of 1-(bromomethyl)-4-(4-propoxyphenoxy)benzene?
1-(bromomethyl)-4-(4-propoxyphenoxy)benzene has a molecular weight of 321.21 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(4-propoxyphenoxy)benzene is sourced from PubChem (CID 107087461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).