(3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone

C13H16BrClN2O — CID 113362425

IUPAC(3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2cccc(Br)c2Cl)C1
InChIInChI=1S/C13H16BrClN2O/c1-16(2)9-6-7-17(8-9)13(18)10-4-3-5-11(14)12(10)15/h3-5,9H,6-8H2,1-2H3
InChIKeySFEKFKCWLCKDRH-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.88
Rot. Bonds2

About (3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone

(3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (PubChem CID 113362425) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is (3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
PubChem CID113362425
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name(3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
SMILESCN(C)C1CCN(C(=O)c2cccc(Br)c2Cl)C1
InChIInChI=1S/C13H16BrClN2O/c1-16(2)9-6-7-17(8-9)13(18)10-4-3-5-11(14)12(10)15/h3-5,9H,6-8H2,1-2H3
InChIKeySFEKFKCWLCKDRH-UHFFFAOYSA-N
XLogP2.88
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 110472965
(3-amino-2-chlorophenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 112576020
(3-bromo-2-chlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103993791
(3-bromo-2-chlorophenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838783
(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 103989224
[3-(dimethylamino)pyrrolidin-1-yl]-(2-methylphenyl)methanone
CID 110472052
(5-chloro-2-fluorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63165270
(3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500845
(4-chloro-3-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 81226397
(4-bromo-2-methylphenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 69150661
(2,3-dihydroxyphenyl)-[3-(dimethylamino)piperidin-1-yl]methanone
CID 114344485
(6-bromo-2-pyridinyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 103916821

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone (CID 113362425) is (3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is CN(C)C1CCN(C(=O)c2cccc(Br)c2Cl)C1.
What is the InChIKey of (3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
The InChIKey is SFEKFKCWLCKDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-16(2)9-6-7-17(8-9)13(18)10-4-3-5-11(14)12(10)15/h3-5,9H,6-8H2,1-2H3.
What are the key properties of (3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone?
(3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone has a molecular weight of 331.64 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 113362425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).