1,3-bis(3-bromopropyl)benzene;ethane

C14H22Br2 — CID 155596477

IUPAC1,3-bis(3-bromopropyl)benzene;ethane
SMILESBrCCCc1cccc(CCCBr)c1.CC
InChIInChI=1S/C12H16Br2.C2H6/c13-8-2-6-11-4-1-5-12(10-11)7-3-9-14;1-2/h1,4-5,10H,2-3,6-9H2;1-2H3
InChIKeyUOIVWDJQPZZGMM-UHFFFAOYSA-N
MW350.14 g/mol
LogP5.37
Rot. Bonds6

About 1,3-bis(3-bromopropyl)benzene;ethane

1,3-bis(3-bromopropyl)benzene;ethane (PubChem CID 155596477) has the molecular formula C14H22Br2 and a molecular weight of 350.14 g/mol. Its IUPAC name is 1,3-bis(3-bromopropyl)benzene;ethane.

Molecular Properties

Compound Name1,3-bis(3-bromopropyl)benzene;ethane
PubChem CID155596477
Molecular FormulaC14H22Br2
Molecular Weight350.14 g/mol
Exact Mass348.01
IUPAC Name1,3-bis(3-bromopropyl)benzene;ethane
SMILESBrCCCc1cccc(CCCBr)c1.CC
InChIInChI=1S/C12H16Br2.C2H6/c13-8-2-6-11-4-1-5-12(10-11)7-3-9-14;1-2/h1,4-5,10H,2-3,6-9H2;1-2H3
InChIKeyUOIVWDJQPZZGMM-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.14
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1,3-bis(3-bromopropyl)benzene;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromopropyl)-3-propylbenzene
CID 116545899
1-[3-(3-bromopropyl)phenyl]ethenamine
CID 70223781
1,3-di(tetradecyl)benzene
CID 91053224
1-(bromomethyl)-3-(3-methoxypropyl)benzene
CID 59382337
3-[3-(bromomethyl)phenyl]propan-1-ol
CID 139754880
2-[3-(2-bromoethyl)phenyl]ethanol
CID 58168543
[3-(2-bromoethyl)phenyl]methanol
CID 86049063
4-(3-bromopropyl)-2-chloro-1-methylbenzene
CID 59407652
1,3-bis(2-phenylethyl)benzene;1,4-bis(2-phenylethyl)benzene;1,3-bis(3-phenylpropyl)benzene;1,4-bis(3-phenylpropyl)benzene
CID 161066607
lithium;4-bromobutylbenzene;hydride
CID 175042628
1,3-bis(3-methylbutyl)benzene;ethane
CID 159024866
1-methyl-3-[8-(3-methylphenyl)octyl]benzene
CID 22920080

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(3-bromopropyl)benzene;ethane?
The IUPAC name of 1,3-bis(3-bromopropyl)benzene;ethane (CID 155596477) is 1,3-bis(3-bromopropyl)benzene;ethane.
What is the SMILES notation for 1,3-bis(3-bromopropyl)benzene;ethane?
The canonical SMILES for 1,3-bis(3-bromopropyl)benzene;ethane is BrCCCc1cccc(CCCBr)c1.CC.
What is the InChIKey of 1,3-bis(3-bromopropyl)benzene;ethane?
The InChIKey is UOIVWDJQPZZGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Br2.C2H6/c13-8-2-6-11-4-1-5-12(10-11)7-3-9-14;1-2/h1,4-5,10H,2-3,6-9H2;1-2H3.
What are the key properties of 1,3-bis(3-bromopropyl)benzene;ethane?
1,3-bis(3-bromopropyl)benzene;ethane has a molecular weight of 350.14 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3-bromopropyl)benzene;ethane is sourced from PubChem (CID 155596477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).