2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone

C14H20ClN3O — CID 62102227

IUPAC2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)Cc1ccc(Cl)cc1N
InChIInChI=1S/C14H20ClN3O/c1-17(10-14(19)18-6-2-3-7-18)9-11-4-5-12(15)8-13(11)16/h4-5,8H,2-3,6-7,9-10,16H2,1H3
InChIKeyPRRBVXSGSFGXTH-UHFFFAOYSA-N
MW281.79 g/mol
LogP1.98
Rot. Bonds4

About 2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone

2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone (PubChem CID 62102227) has the molecular formula C14H20ClN3O and a molecular weight of 281.79 g/mol. Its IUPAC name is 2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
PubChem CID62102227
Molecular FormulaC14H20ClN3O
Molecular Weight281.79 g/mol
Exact Mass281.13
IUPAC Name2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
SMILESCN(CC(=O)N1CCCC1)Cc1ccc(Cl)cc1N
InChIInChI=1S/C14H20ClN3O/c1-17(10-14(19)18-6-2-3-7-18)9-11-4-5-12(15)8-13(11)16/h4-5,8H,2-3,6-7,9-10,16H2,1H3
InChIKeyPRRBVXSGSFGXTH-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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-(2-amino-4-chloro-N-methylanilino)-1-pyrrolidin-1-ylethanone
CID 61438204
2-[[2-(aminomethyl)-5-fluorophenyl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 64770262
2-[(2-fluorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 47006721
1-(azepan-1-yl)-2-[(2-fluorophenyl)methyl-methylamino]ethanone
CID 78791327
3-bromo-4-[[methyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]methyl]benzoic acid
CID 102767199
2-[(4-aminophenyl)methyl-methylamino]-1-piperidin-1-ylethanone
CID 43458262
2-[(3-aminophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 43383734
1-(azepan-1-yl)-2-[(6-chloro-1H-benzimidazol-2-yl)methyl-methylamino]ethanone
CID 134696462
2-[[4-(aminomethyl)phenyl]methyl-methylamino]-1-(azepan-1-yl)ethanone
CID 60922094
2-[(2-amino-6-bromophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 61438813
2-[(2-amino-4-pyridinyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 62470329
5-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]aniline
CID 63632089

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone (CID 62102227) is 2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone is CN(CC(=O)N1CCCC1)Cc1ccc(Cl)cc1N.
What is the InChIKey of 2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
The InChIKey is PRRBVXSGSFGXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O/c1-17(10-14(19)18-6-2-3-7-18)9-11-4-5-12(15)8-13(11)16/h4-5,8H,2-3,6-7,9-10,16H2,1H3.
What are the key properties of 2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone?
2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone has a molecular weight of 281.79 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-chlorophenyl)methyl-methylamino]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 62102227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).