1,3-dibromo-2-(3-methoxypropyl)benzene

C10H12Br2O — CID 163724839

IUPAC1,3-dibromo-2-(3-methoxypropyl)benzene
SMILESCOCCCc1c(Br)cccc1Br
InChIInChI=1S/C10H12Br2O/c1-13-7-3-4-8-9(11)5-2-6-10(8)12/h2,5-6H,3-4,7H2,1H3
InChIKeyKURFUONXJDZKOQ-UHFFFAOYSA-N
MW308.01 g/mol
LogP3.79
Rot. Bonds4

About 1,3-dibromo-2-(3-methoxypropyl)benzene

1,3-dibromo-2-(3-methoxypropyl)benzene (PubChem CID 163724839) has the molecular formula C10H12Br2O and a molecular weight of 308.01 g/mol. Its IUPAC name is 1,3-dibromo-2-(3-methoxypropyl)benzene.

Molecular Properties

Compound Name1,3-dibromo-2-(3-methoxypropyl)benzene
PubChem CID163724839
Molecular FormulaC10H12Br2O
Molecular Weight308.01 g/mol
Exact Mass305.93
IUPAC Name1,3-dibromo-2-(3-methoxypropyl)benzene
SMILESCOCCCc1c(Br)cccc1Br
InChIInChI=1S/C10H12Br2O/c1-13-7-3-4-8-9(11)5-2-6-10(8)12/h2,5-6H,3-4,7H2,1H3
InChIKeyKURFUONXJDZKOQ-UHFFFAOYSA-N
XLogP3.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.01
LogP ≤ 53.79
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

3-bromo-2-(methoxymethyl)-N-(3-methoxypropyl)aniline
CID 61166782
2-bromo-1-ethyl-3-(3-methoxypropyl)benzene
CID 70214419
1-bromo-2-(2-methoxyethyl)benzene
CID 5151997
[2-bromo-6-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
CID 103176691
1-(bromomethyl)-3-(3-methoxypropyl)benzene
CID 59382337
[2-bromo-6-[3-(2-methoxyethoxy)propoxy]phenyl]methanamine
CID 103400825
1-(bromomethyl)-2-(3-methoxypropyl)benzene
CID 59382353
3-bromo-2-(methoxymethyl)aniline
CID 43349731
2-[[bis(2-methoxyethyl)amino]methyl]-3-bromoaniline
CID 43587794
N-[(2-bromo-6-methoxyphenyl)methyl]-2-methoxyethanamine
CID 171934444
2-bromo-N-(4-methoxybutyl)aniline
CID 115735649
9-(4-methoxybutyl)acridine
CID 54573696

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-(3-methoxypropyl)benzene?
The IUPAC name of 1,3-dibromo-2-(3-methoxypropyl)benzene (CID 163724839) is 1,3-dibromo-2-(3-methoxypropyl)benzene.
What is the SMILES notation for 1,3-dibromo-2-(3-methoxypropyl)benzene?
The canonical SMILES for 1,3-dibromo-2-(3-methoxypropyl)benzene is COCCCc1c(Br)cccc1Br.
What is the InChIKey of 1,3-dibromo-2-(3-methoxypropyl)benzene?
The InChIKey is KURFUONXJDZKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Br2O/c1-13-7-3-4-8-9(11)5-2-6-10(8)12/h2,5-6H,3-4,7H2,1H3.
What are the key properties of 1,3-dibromo-2-(3-methoxypropyl)benzene?
1,3-dibromo-2-(3-methoxypropyl)benzene has a molecular weight of 308.01 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-(3-methoxypropyl)benzene is sourced from PubChem (CID 163724839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).