3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine

C12H16BrN — CID 84804659

IUPAC3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine
SMILESCc1ccc(CC2CCNC2)c(Br)c1
InChIInChI=1S/C12H16BrN/c1-9-2-3-11(12(13)6-9)7-10-4-5-14-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyGXXFSIOVICGIFZ-UHFFFAOYSA-N
MW254.17 g/mol
LogP2.91
Rot. Bonds2

About 3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine

3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine (PubChem CID 84804659) has the molecular formula C12H16BrN and a molecular weight of 254.17 g/mol. Its IUPAC name is 3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine
PubChem CID84804659
Molecular FormulaC12H16BrN
Molecular Weight254.17 g/mol
Exact Mass253.05
IUPAC Name3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine
SMILESCc1ccc(CC2CCNC2)c(Br)c1
InChIInChI=1S/C12H16BrN/c1-9-2-3-11(12(13)6-9)7-10-4-5-14-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3
InChIKeyGXXFSIOVICGIFZ-UHFFFAOYSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.17
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3-bromo-2-methoxy-5-methylphenyl)methyl]pyrrolidine
CID 84812895
5-methyl-3-(pyrrolidin-3-ylmethyl)-1H-indole
CID 18965344
3-[(4-chloro-2-methylphenyl)methyl]pyrrolidine
CID 83688595
3-[(3-methylphenyl)methyl]pyrrolidine
CID 55252909
N-[(2-bromo-4-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624762
3-[(3-bromo-4-methoxy-2-methylphenyl)methyl]pyrrolidine
CID 84812866
3-[(3-bromo-2-methoxyphenyl)methyl]pyrrolidine
CID 84808890
4-methyl-2-(piperidin-3-ylmethyl)aniline
CID 105456884
3-[(2,4-dimethylphenyl)methyl]azetidine
CID 16780033
N,N,4-trimethyl-2-(piperidin-3-ylmethyl)aniline
CID 117336984
2-bromo-5-methyl-4-(piperidin-3-ylmethyl)phenol
CID 84812910
5-methyl-3-(piperidin-4-ylmethyl)-1H-indole
CID 82494836

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine?
The IUPAC name of 3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine (CID 84804659) is 3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine.
What is the SMILES notation for 3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine?
The canonical SMILES for 3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine is Cc1ccc(CC2CCNC2)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine?
The InChIKey is GXXFSIOVICGIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN/c1-9-2-3-11(12(13)6-9)7-10-4-5-14-8-10/h2-3,6,10,14H,4-5,7-8H2,1H3.
What are the key properties of 3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine?
3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine has a molecular weight of 254.17 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine is sourced from PubChem (CID 84804659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).