1-(bromomethyl)-2-(3-methylbutoxy)benzene

C12H17BrO — CID 43141565

IUPAC1-(bromomethyl)-2-(3-methylbutoxy)benzene
SMILESCC(C)CCOc1ccccc1CBr
InChIInChI=1S/C12H17BrO/c1-10(2)7-8-14-12-6-4-3-5-11(12)9-13/h3-6,10H,7-9H2,1-2H3
InChIKeyNLLHBYNAEAJJIV-UHFFFAOYSA-N
MW257.17 g/mol
LogP4.01
Rot. Bonds5

About 1-(bromomethyl)-2-(3-methylbutoxy)benzene

1-(bromomethyl)-2-(3-methylbutoxy)benzene (PubChem CID 43141565) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-(bromomethyl)-2-(3-methylbutoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-2-(3-methylbutoxy)benzene
PubChem CID43141565
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-(bromomethyl)-2-(3-methylbutoxy)benzene
SMILESCC(C)CCOc1ccccc1CBr
InChIInChI=1S/C12H17BrO/c1-10(2)7-8-14-12-6-4-3-5-11(12)9-13/h3-6,10H,7-9H2,1-2H3
InChIKeyNLLHBYNAEAJJIV-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(bromomethyl)-2-propoxybenzene
CID 43141572
2-(bromomethyl)-1,4-bis(3-methylbutoxy)benzene
CID 59245479
1-(bromomethyl)-2-dodecoxybenzene
CID 63534495
2-(bromomethyl)-4-chloro-1-(3-methylbutoxy)benzene
CID 43141990
1-(bromomethyl)-2-(10,10-difluorodecoxy)benzene
CID 152671915
1-(bromomethyl)-4-methoxy-2-(3-methylbutoxy)benzene
CID 61269278
1-(chloromethyl)-2-(4-methylpentoxy)benzene
CID 29004036
1-ethyl-2,3-bis(3-methylbutoxy)benzene
CID 91472485
1-(bromomethyl)-2-[2-(bromomethyl)phenoxy]benzene;ethane
CID 91089449
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-(2-methylpropoxy)aniline
CID 54800105
1-(bromomethyl)-2-(3,3,3-trifluoropropoxy)benzene
CID 64567747
2-[2-(4-methylpentoxy)phenyl]acetic acid
CID 83153029

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-2-(3-methylbutoxy)benzene?
The IUPAC name of 1-(bromomethyl)-2-(3-methylbutoxy)benzene (CID 43141565) is 1-(bromomethyl)-2-(3-methylbutoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-2-(3-methylbutoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-2-(3-methylbutoxy)benzene is CC(C)CCOc1ccccc1CBr.
What is the InChIKey of 1-(bromomethyl)-2-(3-methylbutoxy)benzene?
The InChIKey is NLLHBYNAEAJJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-10(2)7-8-14-12-6-4-3-5-11(12)9-13/h3-6,10H,7-9H2,1-2H3.
What are the key properties of 1-(bromomethyl)-2-(3-methylbutoxy)benzene?
1-(bromomethyl)-2-(3-methylbutoxy)benzene has a molecular weight of 257.17 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-2-(3-methylbutoxy)benzene is sourced from PubChem (CID 43141565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).