1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene

C14H21BrO2 — CID 65012343

IUPAC1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene
SMILESCOc1cccc(COCC(CBr)C(C)C)c1
InChIInChI=1S/C14H21BrO2/c1-11(2)13(8-15)10-17-9-12-5-4-6-14(7-12)16-3/h4-7,11,13H,8-10H2,1-3H3
InChIKeyJVYKQSQYFRJKQW-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.88
Rot. Bonds7

About 1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene

1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene (PubChem CID 65012343) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene.

Molecular Properties

Compound Name1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene
PubChem CID65012343
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene
SMILESCOc1cccc(COCC(CBr)C(C)C)c1
InChIInChI=1S/C14H21BrO2/c1-11(2)13(8-15)10-17-9-12-5-4-6-14(7-12)16-3/h4-7,11,13H,8-10H2,1-3H3
InChIKeyJVYKQSQYFRJKQW-UHFFFAOYSA-N
XLogP3.88
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene 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-(2,2-difluoroethoxymethyl)-3-methoxybenzene
CID 88878889
methyl 3-[(3-methoxyphenyl)methoxy]-2-methylpropanoate
CID 43537941
1-(9-bromononoxymethyl)-3-methoxybenzene
CID 105343271
1-(2-aminophenyl)-2-[(3-methoxyphenyl)methoxy]ethanol
CID 62268099
N-[2-[(3-methoxyphenyl)methoxy]ethyl]-N-methylpropan-2-amine
CID 58202110
2-[(3-methoxyphenyl)methoxymethyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015424
1-[[2-bromo-1-(4-methoxyphenyl)ethoxy]methyl]-3-methoxybenzene
CID 62112704
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
2-[(3-methoxyphenyl)methoxy]ethanamine;hydrochloride
CID 71757143
1-methoxy-3-(2,2,2-trifluoroethoxymethyl)benzene
CID 70661162
3-[(3-methoxyphenyl)methoxymethyl]pentan-3-amine
CID 64571644
tert-butyl N-[(2R)-1-[(3-methoxyphenyl)methoxy]propan-2-yl]carbamate
CID 71077122

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene?
The IUPAC name of 1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene (CID 65012343) is 1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene.
What is the SMILES notation for 1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene?
The canonical SMILES for 1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene is COc1cccc(COCC(CBr)C(C)C)c1.
What is the InChIKey of 1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene?
The InChIKey is JVYKQSQYFRJKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-11(2)13(8-15)10-17-9-12-5-4-6-14(7-12)16-3/h4-7,11,13H,8-10H2,1-3H3.
What are the key properties of 1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene?
1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene has a molecular weight of 301.22 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(bromomethyl)-3-methylbutoxy]methyl]-3-methoxybenzene is sourced from PubChem (CID 65012343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).