1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine

C14H20BrNO — CID 107084059

IUPAC1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(c2ccc(CBr)cc2C)C1
InChIInChI=1S/C14H20BrNO/c1-11-7-12(8-15)3-4-14(11)16-6-5-13(9-16)10-17-2/h3-4,7,13H,5-6,8-10H2,1-2H3
InChIKeyOSWMIQZSRRWAQT-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.36
Rot. Bonds4

About 1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine

1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine (PubChem CID 107084059) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine
PubChem CID107084059
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine
SMILESCOCC1CCN(c2ccc(CBr)cc2C)C1
InChIInChI=1S/C14H20BrNO/c1-11-7-12(8-15)3-4-14(11)16-6-5-13(9-16)10-17-2/h3-4,7,13H,5-6,8-10H2,1-2H3
InChIKeyOSWMIQZSRRWAQT-UHFFFAOYSA-N
XLogP3.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 64597182
1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-3-(methoxymethyl)pyrrolidine
CID 107084064
1-[4-(chloromethyl)-2-methylphenyl]-4-(methoxymethyl)piperidine
CID 63972516
[4-[3-(methoxymethyl)piperidin-1-yl]-3-methylphenyl]methanamine
CID 106587897
1-[4-[4-(methoxymethyl)piperidin-1-yl]-3-methylphenyl]propan-2-amine
CID 63980311
1-[4-(bromomethyl)-2-methylphenyl]-4-piperidin-1-ylpiperidine
CID 107080827
1-[4-(bromomethyl)-2-methylphenyl]-4,4-dimethylpiperidine
CID 107082938
1-[2-bromo-4-(chloromethyl)phenyl]-3-(methoxymethyl)piperidine
CID 114062586
3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline
CID 66093163
N-[[3-fluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]methyl]ethanamine
CID 64598197
1-[4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]-N-methylmethanamine
CID 64599616
1-[2-(bromomethyl)-4-fluorophenyl]-4-(methoxymethyl)piperidine
CID 107083831

Frequently Asked Questions

What is the IUPAC name of 1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine?
The IUPAC name of 1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine (CID 107084059) is 1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine.
What is the SMILES notation for 1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine?
The canonical SMILES for 1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine is COCC1CCN(c2ccc(CBr)cc2C)C1.
What is the InChIKey of 1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine?
The InChIKey is OSWMIQZSRRWAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-11-7-12(8-15)3-4-14(11)16-6-5-13(9-16)10-17-2/h3-4,7,13H,5-6,8-10H2,1-2H3.
What are the key properties of 1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine?
1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine has a molecular weight of 298.22 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-methylphenyl]-3-(methoxymethyl)pyrrolidine is sourced from PubChem (CID 107084059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).