4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene

C18H21BrO — CID 90183082

IUPAC4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene
SMILESCCCCOc1ccc(Cc2cc(Br)ccc2C)cc1
InChIInChI=1S/C18H21BrO/c1-3-4-11-20-18-9-6-15(7-10-18)12-16-13-17(19)8-5-14(16)2/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyRYZWXQVFJRODLB-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.53
Rot. Bonds6

About 4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene

4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene (PubChem CID 90183082) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene.

Molecular Properties

Compound Name4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene
PubChem CID90183082
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene
SMILESCCCCOc1ccc(Cc2cc(Br)ccc2C)cc1
InChIInChI=1S/C18H21BrO/c1-3-4-11-20-18-9-6-15(7-10-18)12-16-13-17(19)8-5-14(16)2/h5-10,13H,3-4,11-12H2,1-2H3
InChIKeyRYZWXQVFJRODLB-UHFFFAOYSA-N
XLogP5.53
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 ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-butoxy-4-[(4-methoxyphenyl)methyl]benzene
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N-(4-bromophenyl)-4-butoxy-N-(4-butoxyphenyl)aniline
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4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
4-bromo-2-ethyl-1-methylbenzene;1-methoxypropane
CID 176990452
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
5-[(4-butoxyphenyl)methyl]-3-methyl-1H-pyridazin-6-one
CID 53417824
4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene?
The IUPAC name of 4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene (CID 90183082) is 4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene.
What is the SMILES notation for 4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene?
The canonical SMILES for 4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene is CCCCOc1ccc(Cc2cc(Br)ccc2C)cc1.
What is the InChIKey of 4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene?
The InChIKey is RYZWXQVFJRODLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-3-4-11-20-18-9-6-15(7-10-18)12-16-13-17(19)8-5-14(16)2/h5-10,13H,3-4,11-12H2,1-2H3.
What are the key properties of 4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene?
4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene has a molecular weight of 333.27 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-butoxyphenyl)methyl]-1-methylbenzene is sourced from PubChem (CID 90183082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).