N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine

C13H21N3O4 — CID 115629498

IUPACN-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine
SMILESCOCCOCCCCNc1nccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4/c1-11-5-7-15-13(12(11)16(17)18)14-6-3-4-8-20-10-9-19-2/h5,7H,3-4,6,8-10H2,1-2H3,(H,14,15)
InChIKeyLZQIPHPAAXYAKP-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.15
Rot. Bonds10

About N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine

N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine (PubChem CID 115629498) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine
PubChem CID115629498
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC NameN-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine
SMILESCOCCOCCCCNc1nccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4/c1-11-5-7-15-13(12(11)16(17)18)14-6-3-4-8-20-10-9-19-2/h5,7H,3-4,6,8-10H2,1-2H3,(H,14,15)
InChIKeyLZQIPHPAAXYAKP-UHFFFAOYSA-N
XLogP2.15
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine (CID 115629498) is N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine is COCCOCCCCNc1nccc(C)c1[N+](=O)[O-].
What is the InChIKey of N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine?
The InChIKey is LZQIPHPAAXYAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-11-5-7-15-13(12(11)16(17)18)14-6-3-4-8-20-10-9-19-2/h5,7H,3-4,6,8-10H2,1-2H3,(H,14,15).
What are the key properties of N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine?
N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine has a molecular weight of 283.33 g/mol, XLogP of 2.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methoxyethoxy)butyl]-4-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 115629498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).