1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide

C14H20N4O3 — CID 106321592

IUPAC1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(Cc2cccc([N+](=O)[O-])c2N)C1
InChIInChI=1S/C14H20N4O3/c1-14(13(19)16-2)6-7-17(9-14)8-10-4-3-5-11(12(10)15)18(20)21/h3-5H,6-9,15H2,1-2H3,(H,16,19)
InChIKeySOXGMZVZXLOSSP-UHFFFAOYSA-N
MW292.34 g/mol
LogP1.13
Rot. Bonds4

About 1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide

1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106321592) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is 1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106321592
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Name1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(Cc2cccc([N+](=O)[O-])c2N)C1
InChIInChI=1S/C14H20N4O3/c1-14(13(19)16-2)6-7-17(9-14)8-10-4-3-5-11(12(10)15)18(20)21/h3-5H,6-9,15H2,1-2H3,(H,16,19)
InChIKeySOXGMZVZXLOSSP-UHFFFAOYSA-N
XLogP1.13
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(2-hydroxy-3-methylphenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106151899
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
1-[(5-amino-2-chlorophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317846
2-nitro-6-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]aniline
CID 107351631
2-(azocan-1-ylmethyl)-6-nitroaniline
CID 107350754
3-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 106318978
2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-N-ethyl-6-nitroaniline
CID 107351459
2-nitro-6-[(2,2,6-trimethylmorpholin-4-yl)methyl]aniline
CID 107351068
1-[[4-(hydrazinecarbonyl)phenyl]methyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106322065
2-[(4-methyl-1,4-diazepan-1-yl)methyl]-6-nitroaniline
CID 107350751
5-methyl-4-[[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 106318975
1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150517

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide (CID 106321592) is 1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(Cc2cccc([N+](=O)[O-])c2N)C1.
What is the InChIKey of 1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is SOXGMZVZXLOSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-14(13(19)16-2)6-7-17(9-14)8-10-4-3-5-11(12(10)15)18(20)21/h3-5H,6-9,15H2,1-2H3,(H,16,19).
What are the key properties of 1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide?
1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 292.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-amino-3-nitrophenyl)methyl]-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106321592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).