[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone

C13H16BrClN2O — CID 103840455

IUPAC[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
SMILESCC1CC(CN)CN1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrClN2O/c1-8-4-9(6-16)7-17(8)13(18)11-3-2-10(15)5-12(11)14/h2-3,5,8-9H,4,6-7,16H2,1H3
InChIKeyMSGAUUPBNVKHCG-UHFFFAOYSA-N
MW331.64 g/mol
LogP2.91
Rot. Bonds2

About [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone

[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone (PubChem CID 103840455) has the molecular formula C13H16BrClN2O and a molecular weight of 331.64 g/mol. Its IUPAC name is [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
PubChem CID103840455
Molecular FormulaC13H16BrClN2O
Molecular Weight331.64 g/mol
Exact Mass330.01
IUPAC Name[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone
SMILESCC1CC(CN)CN1C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrClN2O/c1-8-4-9(6-16)7-17(8)13(18)11-3-2-10(15)5-12(11)14/h2-3,5,8-9H,4,6-7,16H2,1H3
InChIKeyMSGAUUPBNVKHCG-UHFFFAOYSA-N
XLogP2.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.64
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-fluorophenyl)methanone
CID 113322442
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(5-chloro-2-nitrophenyl)methanone
CID 115491876
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 103840444
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(3-chlorophenyl)methanone
CID 113322421
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 113322480
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2,3-dichlorophenyl)methanone
CID 115491945
(3-aminoazetidin-1-yl)-(2-bromo-4-chlorophenyl)methanone
CID 107990480
(2-bromo-4-chlorophenyl)-(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)methanone
CID 103765300
(E)-1-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 115491830
(2-bromo-4-chlorophenyl)-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]methanone
CID 114025288
(2-bromo-4-chlorophenyl)-[(2S,4R)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]methanone
CID 128984756
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 103840438

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone?
The IUPAC name of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone (CID 103840455) is [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone.
What is the SMILES notation for [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone?
The canonical SMILES for [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone is CC1CC(CN)CN1C(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone?
The InChIKey is MSGAUUPBNVKHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClN2O/c1-8-4-9(6-16)7-17(8)13(18)11-3-2-10(15)5-12(11)14/h2-3,5,8-9H,4,6-7,16H2,1H3.
What are the key properties of [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone?
[4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone has a molecular weight of 331.64 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-2-methylpyrrolidin-1-yl]-(2-bromo-4-chlorophenyl)methanone is sourced from PubChem (CID 103840455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).