4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine

C18H21N3O4 — CID 133339951

IUPAC4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine
SMILESCc1cc(Nc2ccc(OCC3CCOCC3)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-13-10-18(19-11-17(13)21(22)23)20-15-2-4-16(5-3-15)25-12-14-6-8-24-9-7-14/h2-5,10-11,14H,6-9,12H2,1H3,(H,19,20)
InChIKeyDENPTZXMHSIDPA-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.85
Rot. Bonds6

About 4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine

4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine (PubChem CID 133339951) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine
PubChem CID133339951
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine
SMILESCc1cc(Nc2ccc(OCC3CCOCC3)cc2)ncc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4/c1-13-10-18(19-11-17(13)21(22)23)20-15-2-4-16(5-3-15)25-12-14-6-8-24-9-7-14/h2-5,10-11,14H,6-9,12H2,1H3,(H,19,20)
InChIKeyDENPTZXMHSIDPA-UHFFFAOYSA-N
XLogP3.85
TPSA86.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine?
The IUPAC name of 4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine (CID 133339951) is 4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine.
What is the SMILES notation for 4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine?
The canonical SMILES for 4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine is Cc1cc(Nc2ccc(OCC3CCOCC3)cc2)ncc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine?
The InChIKey is DENPTZXMHSIDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-13-10-18(19-11-17(13)21(22)23)20-15-2-4-16(5-3-15)25-12-14-6-8-24-9-7-14/h2-5,10-11,14H,6-9,12H2,1H3,(H,19,20).
What are the key properties of 4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine?
4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine has a molecular weight of 343.38 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-N-[4-(oxan-4-ylmethoxy)phenyl]pyridin-2-amine is sourced from PubChem (CID 133339951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).