2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone

C14H20ClN3O — CID 61441999

IUPAC2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)c1cccc(Cl)c1CN
InChIInChI=1S/C14H20ClN3O/c1-17(10-14(19)18-7-2-3-8-18)13-6-4-5-12(15)11(13)9-16/h4-6H,2-3,7-10,16H2,1H3
InChIKeyDFRNAIDWZALEDD-UHFFFAOYSA-N
MW281.79 g/mol
LogP1.86
Rot. Bonds4

About 2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone

2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone (PubChem CID 61441999) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone
PubChem CID61441999
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)c1cccc(Cl)c1CN
InChIInChI=1S/C14H20ClN3O/c1-17(10-14(19)18-7-2-3-8-18)13-6-4-5-12(15)11(13)9-16/h4-6H,2-3,7-10,16H2,1H3
InChIKeyDFRNAIDWZALEDD-UHFFFAOYSA-N
XLogP1.86
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.79
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-amino-N-methylanilino)-1-pyrrolidin-1-ylethanone
CID 61438205
1-(azepan-1-yl)-2-[methyl(naphthalen-1-yl)amino]ethanone
CID 60572838
2-[4-(aminomethyl)-N-methylanilino]-1-(azepan-1-yl)ethanone
CID 43275613
2-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone
CID 61438204
2-[3-(aminomethyl)-N-methylanilino]-1-pyrrolidin-1-ylethanone
CID 62969965
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
2-[(2-chloro-6-hydroxyphenyl)methyl-methylamino]-1-piperazin-1-ylethanone
CID 114321058
2-(N-methyl-2-phenoxyanilino)-1-piperidin-1-ylethanone
CID 56549650
2-[2-(aminomethyl)-3-chloro-N-methylanilino]-N-(2-methoxyethyl)acetamide
CID 55135596
2-[3-fluoro-2-(1-hydroxyethyl)-N-methylanilino]-1-pyrrolidin-1-ylethanone
CID 61442295
N-(3-chloro-2-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)methanesulfonamide
CID 846774
N-[2-(azepan-1-yl)-2-oxoethyl]-N-(2-chlorophenyl)acetamide
CID 113171182

Frequently Asked Questions

What is the IUPAC name of 2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone (CID 61441999) is 2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone is CN(CC(=O)N1CCCC1)c1cccc(Cl)c1CN.
What is the InChIKey of 2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone?
The InChIKey is DFRNAIDWZALEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-17(10-14(19)18-7-2-3-8-18)13-6-4-5-12(15)11(13)9-16/h4-6H,2-3,7-10,16H2,1H3.
What are the key properties of 2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone?
2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone has a molecular weight of 281.79 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(aminomethyl)-3-chloro-N-methylanilino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 61441999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).