1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene

C18H21Br — CID 63440555

IUPAC1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene
SMILESCCCc1ccc(C(Br)Cc2cccc(C)c2)cc1
InChIInChI=1S/C18H21Br/c1-3-5-15-8-10-17(11-9-15)18(19)13-16-7-4-6-14(2)12-16/h4,6-12,18H,3,5,13H2,1-2H3
InChIKeyPQPBNDXVZCTHFS-UHFFFAOYSA-N
MW317.27 g/mol
LogP5.63
Rot. Bonds5

About 1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene

1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene (PubChem CID 63440555) has the molecular formula C18H21Br and a molecular weight of 317.27 g/mol. Its IUPAC name is 1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene
PubChem CID63440555
Molecular FormulaC18H21Br
Molecular Weight317.27 g/mol
Exact Mass316.08
IUPAC Name1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene
SMILESCCCc1ccc(C(Br)Cc2cccc(C)c2)cc1
InChIInChI=1S/C18H21Br/c1-3-5-15-8-10-17(11-9-15)18(19)13-16-7-4-6-14(2)12-16/h4,6-12,18H,3,5,13H2,1-2H3
InChIKeyPQPBNDXVZCTHFS-UHFFFAOYSA-N
XLogP5.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.27
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[1-bromo-2-(3-fluorophenyl)ethyl]-4-propylbenzene
CID 63440508
2-bromo-4-[1-bromo-2-(3-methylphenyl)ethyl]-1-ethoxybenzene
CID 104661726
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
(4R)-2-[(3-methylphenyl)methyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70070826
1-methyl-3-[4-(4-propylphenyl)phenyl]benzene
CID 123480159
1-(2-chlorobutyl)-3-methylbenzene
CID 63016853
1-butan-2-yl-4-[3-(3-methylphenyl)propyl]benzene
CID 123139231
1-[2-chloro-2-[4-(2-methoxyethyl)phenyl]ethyl]-3-methylbenzene
CID 63429653
6-[1-bromo-2-(3-methylphenyl)ethyl]-3-methyl-1,3-benzoxazol-2-one
CID 62389619
furan;1-methyl-3-propylbenzene
CID 90871497
4-[2-bromo-2-(4-methylphenyl)ethyl]-1,2-dichlorobenzene
CID 63437434
3-methyl-N-[(4-propylphenyl)methyl]aniline
CID 94687555

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene?
The IUPAC name of 1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene (CID 63440555) is 1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene.
What is the SMILES notation for 1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene?
The canonical SMILES for 1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene is CCCc1ccc(C(Br)Cc2cccc(C)c2)cc1.
What is the InChIKey of 1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene?
The InChIKey is PQPBNDXVZCTHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Br/c1-3-5-15-8-10-17(11-9-15)18(19)13-16-7-4-6-14(2)12-16/h4,6-12,18H,3,5,13H2,1-2H3.
What are the key properties of 1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene?
1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene has a molecular weight of 317.27 g/mol, XLogP of 5.63, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-2-(3-methylphenyl)ethyl]-4-propylbenzene is sourced from PubChem (CID 63440555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).