5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine

C15H17N3O2 — CID 4921006

IUPAC5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine
SMILESCC(C)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C15H17N3O2/c1-11(2)13-5-3-12(4-6-13)9-16-15-8-7-14(10-17-15)18(19)20/h3-8,10-11H,9H2,1-2H3,(H,16,17)
InChIKeyQWKZXOSMZWNWCC-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.73
Rot. Bonds5

About 5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine

5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine (PubChem CID 4921006) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine
PubChem CID4921006
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine
SMILESCC(C)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1
InChIInChI=1S/C15H17N3O2/c1-11(2)13-5-3-12(4-6-13)9-16-15-8-7-14(10-17-15)18(19)20/h3-8,10-11H,9H2,1-2H3,(H,16,17)
InChIKeyQWKZXOSMZWNWCC-UHFFFAOYSA-N
XLogP3.73
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.73
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine?
The IUPAC name of 5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine (CID 4921006) is 5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine.
What is the SMILES notation for 5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine?
The canonical SMILES for 5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine is CC(C)c1ccc(CNc2ccc([N+](=O)[O-])cn2)cc1.
What is the InChIKey of 5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine?
The InChIKey is QWKZXOSMZWNWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-11(2)13-5-3-12(4-6-13)9-16-15-8-7-14(10-17-15)18(19)20/h3-8,10-11H,9H2,1-2H3,(H,16,17).
What are the key properties of 5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine?
5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine has a molecular weight of 271.32 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(4-propan-2-ylphenyl)methyl]pyridin-2-amine is sourced from PubChem (CID 4921006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).