2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone

C14H21N3O — CID 43383734

IUPAC2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)Cc1cccc(N)c1
InChIInChI=1S/C14H21N3O/c1-16(10-12-5-4-6-13(15)9-12)11-14(18)17-7-2-3-8-17/h4-6,9H,2-3,7-8,10-11,15H2,1H3
InChIKeyCRXCXNNJRZZMMB-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.32
Rot. Bonds4

About 2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone

2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 43383734) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID43383734
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)Cc1cccc(N)c1
InChIInChI=1S/C14H21N3O/c1-16(10-12-5-4-6-13(15)9-12)11-14(18)17-7-2-3-8-17/h4-6,9H,2-3,7-8,10-11,15H2,1H3
InChIKeyCRXCXNNJRZZMMB-UHFFFAOYSA-N
XLogP1.32
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(3-hydroxyphenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 79670313
2-[(3-aminophenyl)methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 43461225
2-[(4-aminophenyl)methyl-methylamino]-1-piperidin-1-ylethanone
CID 43458262
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
2-[(2-amino-4-pyridinyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 62470329
2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 61438813
N-[(3-aminophenyl)methyl]-N-propylpyrrolidine-1-carboxamide
CID 79160910
4-[[methyl-(2-oxo-2-piperidin-1-ylethyl)amino]methyl]benzoic acid
CID 60977939
1-(azepan-1-yl)-2-[(4-bromophenyl)methyl-methylamino]ethanone
CID 78791393
2-[(3-aminophenyl)methyl-methylamino]-N-ethyl-N-methylacetamide
CID 43457988
2-[3-(aminomethyl)-N-methylanilino]-1-pyrrolidin-1-ylethanone
CID 62969965
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 64770262

Frequently Asked Questions

What is the IUPAC name of 2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone (CID 43383734) is 2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone is CN(CC(=O)N1CCCC1)Cc1cccc(N)c1.
What is the InChIKey of 2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is CRXCXNNJRZZMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-16(10-12-5-4-6-13(15)9-12)11-14(18)17-7-2-3-8-17/h4-6,9H,2-3,7-8,10-11,15H2,1H3.
What are the key properties of 2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 247.34 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 43383734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).