N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine

C17H21N3O2 — CID 30639165

IUPACN-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine
SMILESCN(Cc1ccc(C(C)(C)C)cc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)14-7-5-13(6-8-14)12-19(4)16-10-9-15(11-18-16)20(21)22/h5-11H,12H2,1-4H3
InChIKeyYRPUATAOCWQEFZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.92
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine

N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine (PubChem CID 30639165) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine
PubChem CID30639165
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC NameN-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine
SMILESCN(Cc1ccc(C(C)(C)C)cc1)c1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C17H21N3O2/c1-17(2,3)14-7-5-13(6-8-14)12-19(4)16-10-9-15(11-18-16)20(21)22/h5-11H,12H2,1-4H3
InChIKeyYRPUATAOCWQEFZ-UHFFFAOYSA-N
XLogP3.92
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.92
H-Bond Donors ≤ 50
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 N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine (CID 30639165) is N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine is CN(Cc1ccc(C(C)(C)C)cc1)c1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine?
The InChIKey is YRPUATAOCWQEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)14-7-5-13(6-8-14)12-19(4)16-10-9-15(11-18-16)20(21)22/h5-11H,12H2,1-4H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine?
N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine has a molecular weight of 299.37 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-N-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 30639165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).