2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

C14H18ClN3O3 — CID 115615287

IUPAC2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NCc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCCC1
InChIInChI=1S/C14H18ClN3O3/c1-10(14(19)17-6-2-3-7-17)16-9-11-4-5-12(15)13(8-11)18(20)21/h4-5,8,10,16H,2-3,6-7,9H2,1H3
InChIKeyKDWHRIXBWBIFHZ-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.35
Rot. Bonds5

About 2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one

2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 115615287) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID115615287
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
SMILESCC(NCc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCCC1
InChIInChI=1S/C14H18ClN3O3/c1-10(14(19)17-6-2-3-7-17)16-9-11-4-5-12(15)13(8-11)18(20)21/h4-5,8,10,16H,2-3,6-7,9H2,1H3
InChIKeyKDWHRIXBWBIFHZ-UHFFFAOYSA-N
XLogP2.35
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
2-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 60875208
(2S)-2-[(3-chlorophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 94613388
N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 115280933
1-(azepan-1-yl)-2-[(3-chlorophenyl)methylamino]propan-1-one
CID 60677398
2-[(2-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 61068957
2-(2,3-dihydro-1H-inden-5-ylmethylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 115588889
2-[(4-fluoro-3-methylphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 112683720
N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine
CID 115660183
2-[(3-hydroxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615288
2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711
2-(4-chloro-2-nitroanilino)-1-piperidin-1-ylpropan-1-one
CID 115587016

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of 2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one (CID 115615287) is 2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for 2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for 2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is CC(NCc1ccc(Cl)c([N+](=O)[O-])c1)C(=O)N1CCCC1.
What is the InChIKey of 2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is KDWHRIXBWBIFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-10(14(19)17-6-2-3-7-17)16-9-11-4-5-12(15)13(8-11)18(20)21/h4-5,8,10,16H,2-3,6-7,9H2,1H3.
What are the key properties of 2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one?
2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 311.77 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 115615287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).