2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide

C15H22N4O3 — CID 120772304

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CN1CCC(C)(CN)C1
InChIInChI=1S/C15H22N4O3/c1-11-4-3-5-12(19(21)22)14(11)17-13(20)8-18-7-6-15(2,9-16)10-18/h3-5H,6-10,16H2,1-2H3,(H,17,20)
InChIKeyIKEFGWDZGAOUTI-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.51
Rot. Bonds5

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide (PubChem CID 120772304) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
PubChem CID120772304
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
SMILESCc1cccc([N+](=O)[O-])c1NC(=O)CN1CCC(C)(CN)C1
InChIInChI=1S/C15H22N4O3/c1-11-4-3-5-12(19(21)22)14(11)17-13(20)8-18-7-6-15(2,9-16)10-18/h3-5H,6-10,16H2,1-2H3,(H,17,20)
InChIKeyIKEFGWDZGAOUTI-UHFFFAOYSA-N
XLogP1.51
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide;hydrochloride
CID 120772287
N-(2-methyl-6-nitrophenyl)-2-piperidin-1-ylacetamide
CID 13478077
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide;hydrochloride
CID 120772641
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8930876
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(2-methyl-6-nitrophenyl)acetamide
CID 8900115
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(3-chloro-2-methylphenyl)acetamide;hydrochloride
CID 120771660
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2,3-dichlorophenyl)acetamide
CID 120772640
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 120772306
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(4-bromophenyl)acetamide
CID 120773075
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide;hydrochloride
CID 120772229
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide;hydrochloride
CID 120773664
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(3-methyl-1,2-oxazol-5-yl)acetamide;hydrochloride
CID 120771771

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide (CID 120772304) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide is Cc1cccc([N+](=O)[O-])c1NC(=O)CN1CCC(C)(CN)C1.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide?
The InChIKey is IKEFGWDZGAOUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-11-4-3-5-12(19(21)22)14(11)17-13(20)8-18-7-6-15(2,9-16)10-18/h3-5H,6-10,16H2,1-2H3,(H,17,20).
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide has a molecular weight of 306.37 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(2-methyl-6-nitrophenyl)acetamide is sourced from PubChem (CID 120772304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).