(3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone

C12H14BrClN2O — CID 103575762

IUPAC(3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone
SMILESCC1CN(C(=O)c2cccc(Br)c2Cl)CC1N
InChIInChI=1S/C12H14BrClN2O/c1-7-5-16(6-10(7)15)12(17)8-3-2-4-9(13)11(8)14/h2-4,7,10H,5-6,15H2,1H3
InChIKeyCTOFVHTWOMEGED-UHFFFAOYSA-N
MW317.61 g/mol
LogP2.52
Rot. Bonds1

About (3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone

(3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone (PubChem CID 103575762) has the molecular formula C12H14BrClN2O and a molecular weight of 317.61 g/mol. Its IUPAC name is (3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone.

Molecular Properties

Compound Name(3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone
PubChem CID103575762
Molecular FormulaC12H14BrClN2O
Molecular Weight317.61 g/mol
Exact Mass316.00
IUPAC Name(3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone
SMILESCC1CN(C(=O)c2cccc(Br)c2Cl)CC1N
InChIInChI=1S/C12H14BrClN2O/c1-7-5-16(6-10(7)15)12(17)8-3-2-4-9(13)11(8)14/h2-4,7,10H,5-6,15H2,1H3
InChIKeyCTOFVHTWOMEGED-UHFFFAOYSA-N
XLogP2.52
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.61
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-amino-4-methylpyrrolidin-1-yl)-(2-hydroxyphenyl)methanone
CID 103575825
(3-amino-4-methylpyrrolidin-1-yl)-(2,5-dibromothiophen-3-yl)methanone
CID 107963765
(3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 103994515
(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 103989224
(3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 113362425
(3-bromo-2-chlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103993791
(3-bromo-2-chlorophenyl)-[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]methanone
CID 114500845
(3-amino-4-methylpyrrolidin-1-yl)-(4-chlorophenyl)methanone
CID 103576119
ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate
CID 103975216
(3-amino-2-chlorophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104957666
(3-bromo-2-chlorophenyl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 103988534
(3-bromo-2-chlorophenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838783

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone?
The IUPAC name of (3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone (CID 103575762) is (3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone.
What is the SMILES notation for (3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone?
The canonical SMILES for (3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone is CC1CN(C(=O)c2cccc(Br)c2Cl)CC1N.
What is the InChIKey of (3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone?
The InChIKey is CTOFVHTWOMEGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClN2O/c1-7-5-16(6-10(7)15)12(17)8-3-2-4-9(13)11(8)14/h2-4,7,10H,5-6,15H2,1H3.
What are the key properties of (3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone?
(3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone has a molecular weight of 317.61 g/mol, XLogP of 2.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-methylpyrrolidin-1-yl)-(3-bromo-2-chlorophenyl)methanone is sourced from PubChem (CID 103575762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).