2-bromo-1-ethyl-3-(3-methoxypropyl)benzene

C12H17BrO — CID 70214419

IUPAC2-bromo-1-ethyl-3-(3-methoxypropyl)benzene
SMILESCCc1cccc(CCCOC)c1Br
InChIInChI=1S/C12H17BrO/c1-3-10-6-4-7-11(12(10)13)8-5-9-14-2/h4,6-7H,3,5,8-9H2,1-2H3
InChIKeyVINFCKPEFVCGGC-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.59
Rot. Bonds5

About 2-bromo-1-ethyl-3-(3-methoxypropyl)benzene

2-bromo-1-ethyl-3-(3-methoxypropyl)benzene (PubChem CID 70214419) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 2-bromo-1-ethyl-3-(3-methoxypropyl)benzene.

Molecular Properties

Compound Name2-bromo-1-ethyl-3-(3-methoxypropyl)benzene
PubChem CID70214419
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name2-bromo-1-ethyl-3-(3-methoxypropyl)benzene
SMILESCCc1cccc(CCCOC)c1Br
InChIInChI=1S/C12H17BrO/c1-3-10-6-4-7-11(12(10)13)8-5-9-14-2/h4,6-7H,3,5,8-9H2,1-2H3
InChIKeyVINFCKPEFVCGGC-UHFFFAOYSA-N
XLogP3.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.59
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

2-bromo-1,3-diethylbenzene;formonitrile
CID 174727247
1-(bromomethyl)-2-(3-methoxypropyl)benzene
CID 59382353
1,3-dibromo-2-(3-methoxypropyl)benzene
CID 163724839
4-bromo-2-(3-methoxypropyl)aniline
CID 58164300
ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
1-(4-methoxybutyl)naphthalene
CID 69278949
4-bromo-2-(3-methoxypropyl)-1-nitrobenzene
CID 158957657
2-bromo-1-(3-bromopropyl)-3-methoxybenzene
CID 119022579
1-(3-ethoxypropyl)-2-ethylbenzene
CID 143469114
1-bromo-2-(2-methoxyethyl)benzene
CID 5151997
[N-ethyl-2-(3-methoxypropyl)anilino] acetate
CID 88838715
4-bromo-1-(3-methoxypropyl)-2-(2-nitrophenyl)benzene
CID 163971699

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-ethyl-3-(3-methoxypropyl)benzene?
The IUPAC name of 2-bromo-1-ethyl-3-(3-methoxypropyl)benzene (CID 70214419) is 2-bromo-1-ethyl-3-(3-methoxypropyl)benzene.
What is the SMILES notation for 2-bromo-1-ethyl-3-(3-methoxypropyl)benzene?
The canonical SMILES for 2-bromo-1-ethyl-3-(3-methoxypropyl)benzene is CCc1cccc(CCCOC)c1Br.
What is the InChIKey of 2-bromo-1-ethyl-3-(3-methoxypropyl)benzene?
The InChIKey is VINFCKPEFVCGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-3-10-6-4-7-11(12(10)13)8-5-9-14-2/h4,6-7H,3,5,8-9H2,1-2H3.
What are the key properties of 2-bromo-1-ethyl-3-(3-methoxypropyl)benzene?
2-bromo-1-ethyl-3-(3-methoxypropyl)benzene has a molecular weight of 257.17 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-ethyl-3-(3-methoxypropyl)benzene is sourced from PubChem (CID 70214419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).