N-benzyl-3-methyl-5-nitropyridin-2-amine

C13H13N3O2 — CID 58926720

IUPACN-benzyl-3-methyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCc1ccccc1
InChIInChI=1S/C13H13N3O2/c1-10-7-12(16(17)18)9-15-13(10)14-8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,14,15)
InChIKeyBKFREPONSPMWBL-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.91
Rot. Bonds4

About N-benzyl-3-methyl-5-nitropyridin-2-amine

N-benzyl-3-methyl-5-nitropyridin-2-amine (PubChem CID 58926720) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is N-benzyl-3-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-benzyl-3-methyl-5-nitropyridin-2-amine
PubChem CID58926720
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC NameN-benzyl-3-methyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NCc1ccccc1
InChIInChI=1S/C13H13N3O2/c1-10-7-12(16(17)18)9-15-13(10)14-8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,14,15)
InChIKeyBKFREPONSPMWBL-UHFFFAOYSA-N
XLogP2.91
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.91
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'}

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Related Compounds

3-methyl-5-nitro-N-[(4-nitrophenyl)methyl]pyridin-2-amine
CID 62475677
3-methyl-5-nitro-N-(2-phenylethyl)pyridin-2-amine
CID 62478044
N-[[4-(difluoromethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 133474672
N-(furan-3-ylmethyl)-3-methyl-5-nitropyridin-2-amine
CID 113234160
N-[[2-(aminomethyl)phenyl]methyl]-3-methyl-5-nitropyridin-2-amine
CID 62950842
3-methyl-5-nitro-N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]pyridin-2-amine
CID 133380091
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
N-benzyl-5-methyl-3-nitropyridin-2-amine
CID 24903143
3-methyl-N-[2-(2-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 56571040
2-benzylsulfanyl-3-methyl-5-nitropyridine
CID 67173438
3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-5-nitropyridin-2-amine
CID 55081127
3-methyl-5-nitro-N-[(1-phenylsulfanylcyclopropyl)methyl]pyridin-2-amine
CID 133296922

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-benzyl-3-methyl-5-nitropyridin-2-amine (CID 58926720) is N-benzyl-3-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-benzyl-3-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-benzyl-3-methyl-5-nitropyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1NCc1ccccc1.
What is the InChIKey of N-benzyl-3-methyl-5-nitropyridin-2-amine?
The InChIKey is BKFREPONSPMWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-10-7-12(16(17)18)9-15-13(10)14-8-11-5-3-2-4-6-11/h2-7,9H,8H2,1H3,(H,14,15).
What are the key properties of N-benzyl-3-methyl-5-nitropyridin-2-amine?
N-benzyl-3-methyl-5-nitropyridin-2-amine has a molecular weight of 243.27 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 58926720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).