1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine

C12H15BrClN — CID 115602343

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine
SMILESCC1CCN(Cc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C12H15BrClN/c1-9-4-5-15(7-9)8-10-2-3-11(13)6-12(10)14/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyMJBVDXCTRJMGAY-UHFFFAOYSA-N
MW288.62 g/mol
LogP3.94
Rot. Bonds2

About 1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine

1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine (PubChem CID 115602343) has the molecular formula C12H15BrClN and a molecular weight of 288.62 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine
PubChem CID115602343
Molecular FormulaC12H15BrClN
Molecular Weight288.62 g/mol
Exact Mass287.01
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine
SMILESCC1CCN(Cc2ccc(Br)cc2Cl)C1
InChIInChI=1S/C12H15BrClN/c1-9-4-5-15(7-9)8-10-2-3-11(13)6-12(10)14/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyMJBVDXCTRJMGAY-UHFFFAOYSA-N
XLogP3.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.62
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperidin-4-amine;hydrochloride
CID 119925159
(3S)-1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpiperazine
CID 103885703
(3R)-1-[(2,4-dichlorophenyl)methyl]-3-methylpiperidine
CID 144850667
1-[(4-bromo-2-chlorophenyl)methyl]-4-ethylpiperazine
CID 91800436
N-[[1-[(4-bromo-2-chlorophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 115741530
4-[(4-bromo-2-chlorophenyl)methyl]-2-ethylmorpholine
CID 115598233
1-[(4-bromo-2-chlorophenyl)methyl]-3-propan-2-ylpiperazine
CID 113471566
2-[(4-bromo-2-chlorophenyl)methyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 113343618
(3R)-1-[(2,4-dichlorophenyl)methyl]-3-methylpyrrolidine;formaldehyde;3-methylthiophene
CID 142082667
1-[(4-bromo-2-chlorophenyl)methyl]-4-methylpiperidin-4-ol
CID 115695637
(3S)-1-[(5-bromo-2-chlorophenyl)methyl]pyrrolidin-3-ol
CID 103663267
1-[(4-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959961

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine (CID 115602343) is 1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine is CC1CCN(Cc2ccc(Br)cc2Cl)C1.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine?
The InChIKey is MJBVDXCTRJMGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN/c1-9-4-5-15(7-9)8-10-2-3-11(13)6-12(10)14/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine?
1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine has a molecular weight of 288.62 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-3-methylpyrrolidine is sourced from PubChem (CID 115602343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).