(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone

C13H16BrClN2O — CID 124677503

IUPAC(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@H]1CCCN1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrClN2O/c1-16-8-10-3-2-6-17(10)13(18)11-5-4-9(15)7-12(11)14/h4-5,7,10,16H,2-3,6,8H2,1H3/t10-/m1/s1
InChIKeyRXBPXSFKYDHNKH-SNVBAGLBSA-N
MW331.64 g/mol
LogP2.93
Rot. Bonds3

About (2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone

(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 124677503) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is (2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID124677503
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNC[C@H]1CCCN1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrClN2O/c1-16-8-10-3-2-6-17(10)13(18)11-5-4-9(15)7-12(11)14/h4-5,7,10,16H,2-3,6,8H2,1H3/t10-/m1/s1
InChIKeyRXBPXSFKYDHNKH-SNVBAGLBSA-N
XLogP2.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-chloro-2-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484658
(2-bromo-4-fluorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484404
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104956228
(2-bromo-4-chlorophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99634668
(2-bromo-4-chlorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932949
(2-bromo-4-fluorophenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 55168737
(2-bromo-4-chlorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 113351035
(4-chlorophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119650883
(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649835
(2-bromo-5-fluorophenyl)-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124569856
(2-chloro-4-iodophenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119649834
(3-bromo-2-methylphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 81484495

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 124677503) is (2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNC[C@H]1CCCN1C(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of (2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is RXBPXSFKYDHNKH-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-16-8-10-3-2-6-17(10)13(18)11-5-4-9(15)7-12(11)14/h4-5,7,10,16H,2-3,6,8H2,1H3/t10-/m1/s1.
What are the key properties of (2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone?
(2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 331.64 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-chlorophenyl)-[(2R)-2-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124677503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).