1-(3-bromopropyl)-3-propylbenzene

C12H17Br — CID 116545899

IUPAC1-(3-bromopropyl)-3-propylbenzene
SMILESCCCc1cccc(CCCBr)c1
InChIInChI=1S/C12H17Br/c1-2-5-11-6-3-7-12(10-11)8-4-9-13/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeyNQPLRQZIICBGJK-UHFFFAOYSA-N
MW241.17 g/mol
LogP3.97
Rot. Bonds5

About 1-(3-bromopropyl)-3-propylbenzene

1-(3-bromopropyl)-3-propylbenzene (PubChem CID 116545899) has the molecular formula C12H17Br and a molecular weight of 241.17 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-propylbenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-propylbenzene
PubChem CID116545899
Molecular FormulaC12H17Br
Molecular Weight241.17 g/mol
Exact Mass240.05
IUPAC Name1-(3-bromopropyl)-3-propylbenzene
SMILESCCCc1cccc(CCCBr)c1
InChIInChI=1S/C12H17Br/c1-2-5-11-6-3-7-12(10-11)8-4-9-13/h3,6-7,10H,2,4-5,8-9H2,1H3
InChIKeyNQPLRQZIICBGJK-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.17
LogP ≤ 53.97
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

1,3-bis(3-bromopropyl)benzene;ethane
CID 155596477
1,3-di(tetradecyl)benzene
CID 91053224
1-bromopropane;propylbenzene
CID 158382353
N-[(3-propylphenyl)methyl]ethanamine
CID 59900553
ethane;3-propylaniline;vanadium
CID 143596420
ethane;1-methyl-3-pentylbenzene
CID 143267779
1-(iodomethyl)-3-pentylbenzene
CID 89328512
1-butyl-3-methylbenzene;ethane;propane
CID 142068173
1,3-bis(3-butylperoxypropyl)benzene
CID 142762210
N-[2-(3-propylphenyl)ethyl]propan-1-amine
CID 116545552
2-(3-pentylphenyl)ethanol
CID 163236984
butylbenzene;propylbenzene
CID 142022125

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-propylbenzene?
The IUPAC name of 1-(3-bromopropyl)-3-propylbenzene (CID 116545899) is 1-(3-bromopropyl)-3-propylbenzene.
What is the SMILES notation for 1-(3-bromopropyl)-3-propylbenzene?
The canonical SMILES for 1-(3-bromopropyl)-3-propylbenzene is CCCc1cccc(CCCBr)c1.
What is the InChIKey of 1-(3-bromopropyl)-3-propylbenzene?
The InChIKey is NQPLRQZIICBGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br/c1-2-5-11-6-3-7-12(10-11)8-4-9-13/h3,6-7,10H,2,4-5,8-9H2,1H3.
What are the key properties of 1-(3-bromopropyl)-3-propylbenzene?
1-(3-bromopropyl)-3-propylbenzene has a molecular weight of 241.17 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-propylbenzene is sourced from PubChem (CID 116545899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).