3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine

C12H18N4O2 — CID 114794444

IUPAC3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCCC1CCCN1
InChIInChI=1S/C12H18N4O2/c1-9-7-11(16(17)18)8-15-12(9)14-6-4-10-3-2-5-13-10/h7-8,10,13H,2-6H2,1H3,(H,14,15)
InChIKeyDNHSSYIQDABHAD-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.85
Rot. Bonds5

About 3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine

3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine (PubChem CID 114794444) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine
PubChem CID114794444
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCCC1CCCN1
InChIInChI=1S/C12H18N4O2/c1-9-7-11(16(17)18)8-15-12(9)14-6-4-10-3-2-5-13-10/h7-8,10,13H,2-6H2,1H3,(H,14,15)
InChIKeyDNHSSYIQDABHAD-UHFFFAOYSA-N
XLogP1.85
TPSA80.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.85
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

5-nitro-N-(2-pyrrolidin-2-ylethyl)pyrimidin-2-amine
CID 114794411
3-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]-5-nitropyridin-2-amine
CID 115886021
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]pyridin-2-amine
CID 104972861
N-cycloheptyl-N'-(3-methyl-5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 115306690
4-methyl-2-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104972924
4-methyl-3-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]aniline
CID 104973157
5-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-2-(trifluoromethyl)pyridin-4-amine
CID 106750006
3-bromo-5-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]pyridin-2-amine
CID 105367436
3-bromo-5-methyl-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine
CID 105367435
3-methyl-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]pyridin-2-amine
CID 104973363
3-methyl-N-(3-methylbutyl)-5-nitropyridin-2-amine
CID 62477027
3-methyl-5-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 62478044

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine?
The IUPAC name of 3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine (CID 114794444) is 3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine.
What is the SMILES notation for 3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine?
The canonical SMILES for 3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1NCCC1CCCN1.
What is the InChIKey of 3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine?
The InChIKey is DNHSSYIQDABHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-9-7-11(16(17)18)8-15-12(9)14-6-4-10-3-2-5-13-10/h7-8,10,13H,2-6H2,1H3,(H,14,15).
What are the key properties of 3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine?
3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine has a molecular weight of 250.30 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-nitro-N-(2-pyrrolidin-2-ylethyl)pyridin-2-amine is sourced from PubChem (CID 114794444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).