1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene

C14H21BrO — CID 66041509

IUPAC1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene
SMILESCCOCCC(CBr)Cc1cccc(C)c1
InChIInChI=1S/C14H21BrO/c1-3-16-8-7-14(11-15)10-13-6-4-5-12(2)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3
InChIKeyBJQNSVNJTNANDG-UHFFFAOYSA-N
MW285.22 g/mol
LogP3.98
Rot. Bonds7

About 1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene

1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene (PubChem CID 66041509) has the molecular formula C14H21BrO and a molecular weight of 285.22 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene
PubChem CID66041509
Molecular FormulaC14H21BrO
Molecular Weight285.22 g/mol
Exact Mass284.08
IUPAC Name1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene
SMILESCCOCCC(CBr)Cc1cccc(C)c1
InChIInChI=1S/C14H21BrO/c1-3-16-8-7-14(11-15)10-13-6-4-5-12(2)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3
InChIKeyBJQNSVNJTNANDG-UHFFFAOYSA-N
XLogP3.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.22
LogP ≤ 53.98
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'}

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Related Compounds

4-ethoxy-N-methyl-2-[(3-methylphenyl)methyl]butan-1-amine
CID 62514359
1-[2-(bromomethyl)decyl]-3-methylbenzene
CID 66043712
1-[2-(bromomethyl)nonyl]-3-methylbenzene
CID 66041904
1-[2-(bromomethyl)octyl]-3-methylbenzene
CID 66040903
5-ethoxy-2-[(3-methylphenyl)methyl]pentan-1-ol
CID 66058434
1-[2-(bromomethyl)-4-ethylsulfonylbutyl]-3-methylbenzene
CID 66042304
1-[2-(bromomethyl)-3-(3-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66042111
1-bromo-3-[2-(bromomethyl)-4-propoxybutyl]benzene
CID 106459640
1-(1-bromo-4-ethoxybutan-2-yl)-3-methylbenzene
CID 79424332
1-bromo-3-[2-(chloromethyl)-4-ethoxybutyl]benzene
CID 66049447
2-[(3-bromophenyl)methyl]-4-ethoxybutan-1-ol
CID 66058870
1-[2-(bromomethyl)-3-(3-chlorophenyl)propyl]-3-methylbenzene
CID 66040904

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene (CID 66041509) is 1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene is CCOCCC(CBr)Cc1cccc(C)c1.
What is the InChIKey of 1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene?
The InChIKey is BJQNSVNJTNANDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO/c1-3-16-8-7-14(11-15)10-13-6-4-5-12(2)9-13/h4-6,9,14H,3,7-8,10-11H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene?
1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene has a molecular weight of 285.22 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-4-ethoxybutyl]-3-methylbenzene is sourced from PubChem (CID 66041509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).