2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide

C13H18N4O3 — CID 63267846

IUPAC2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
SMILESCNCC1CCN(c2ccc([N+](=O)[O-])cc2C(N)=O)C1
InChIInChI=1S/C13H18N4O3/c1-15-7-9-4-5-16(8-9)12-3-2-10(17(19)20)6-11(12)13(14)18/h2-3,6,9,15H,4-5,7-8H2,1H3,(H2,14,18)
InChIKeyRQIFKKHHKZEKGM-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.74
Rot. Bonds5

About 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide

2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide (PubChem CID 63267846) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide.

Molecular Properties

Compound Name2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
PubChem CID63267846
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
SMILESCNCC1CCN(c2ccc([N+](=O)[O-])cc2C(N)=O)C1
InChIInChI=1S/C13H18N4O3/c1-15-7-9-4-5-16(8-9)12-3-2-10(17(19)20)6-11(12)13(14)18/h2-3,6,9,15H,4-5,7-8H2,1H3,(H2,14,18)
InChIKeyRQIFKKHHKZEKGM-UHFFFAOYSA-N
XLogP0.74
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[1-[2-(difluoromethyl)-4-nitrophenyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63736160
2-[3-(methylaminomethyl)pyrrolidin-1-yl]benzamide
CID 55167908
1-(2-carbamoyl-4-nitrophenyl)piperidine-4-carboxylic acid
CID 24701679
N-methyl-2-(3-methylpyrrolidin-1-yl)-5-nitrobenzamide
CID 86879051
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
1-[1-[2-(difluoromethyl)-4-nitrophenyl]piperidin-4-yl]-N-methylmethanamine
CID 63735308
(2-iodo-4-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119542385
(2-methoxy-5-nitrophenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119542171
2-[(1-methylpiperidin-3-yl)methylamino]-5-nitrobenzamide
CID 133454540
1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
CID 103534380
N-methyl-3-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-nitrobenzamide
CID 82993268
2-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-5-nitrobenzamide
CID 133332510

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide?
The IUPAC name of 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide (CID 63267846) is 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide.
What is the SMILES notation for 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide?
The canonical SMILES for 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide is CNCC1CCN(c2ccc([N+](=O)[O-])cc2C(N)=O)C1.
What is the InChIKey of 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide?
The InChIKey is RQIFKKHHKZEKGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-15-7-9-4-5-16(8-9)12-3-2-10(17(19)20)6-11(12)13(14)18/h2-3,6,9,15H,4-5,7-8H2,1H3,(H2,14,18).
What are the key properties of 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide?
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide has a molecular weight of 278.31 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide is sourced from PubChem (CID 63267846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).