N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine

C15H23N3O3 — CID 133308946

IUPACN-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine
SMILESCC(C)(C)C1OCCCC1CNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)14-11(5-4-8-21-14)9-16-13-7-6-12(10-17-13)18(19)20/h6-7,10-11,14H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyPKIZXDFYBWLUHR-UHFFFAOYSA-N
MW293.37 g/mol
LogP3.24
Rot. Bonds4

About N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine

N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine (PubChem CID 133308946) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine
PubChem CID133308946
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC NameN-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine
SMILESCC(C)(C)C1OCCCC1CNc1ccc([N+](=O)[O-])cn1
InChIInChI=1S/C15H23N3O3/c1-15(2,3)14-11(5-4-8-21-14)9-16-13-7-6-12(10-17-13)18(19)20/h6-7,10-11,14H,4-5,8-9H2,1-3H3,(H,16,17)
InChIKeyPKIZXDFYBWLUHR-UHFFFAOYSA-N
XLogP3.24
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(2-tert-butyloxan-3-yl)methyl]-3-methyl-5-nitropyridin-2-amine
CID 133308990
N-[(2-tert-butyloxolan-3-yl)methyl]-4-methyl-5-nitropyridin-2-amine
CID 133339782
N-(2,2-dimethylpropyl)-5-nitropyridin-2-amine
CID 59380857
N-(morpholin-2-ylmethyl)-5-nitropyridin-2-amine
CID 115324200
N-[(2-tert-butyloxan-3-yl)methyl]-1,3-dimethyl-4-nitropyrazol-5-amine
CID 133308975
[3-[(2-tert-butyloxan-3-yl)methylamino]-4-nitrophenyl]methanol
CID 133437876
N-[(2-tert-butyloxan-3-yl)methyl]-3-methylsulfonyl-4-nitroaniline
CID 133402070
[4-[(2-tert-butyloxan-3-yl)methylamino]-2-methyl-3,5-dinitrophenyl]methanol
CID 133308930
N-cyclopropyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62663238
5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 61145596
5-nitro-2-[[(2S,3R)-2-phenyloxan-3-yl]methylamino]pyridine-3-carbonitrile
CID 129488556
1-[(2-tert-butyloxan-3-yl)methyl]-3-ethyl-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111623621

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine (CID 133308946) is N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine is CC(C)(C)C1OCCCC1CNc1ccc([N+](=O)[O-])cn1.
What is the InChIKey of N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine?
The InChIKey is PKIZXDFYBWLUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-15(2,3)14-11(5-4-8-21-14)9-16-13-7-6-12(10-17-13)18(19)20/h6-7,10-11,14H,4-5,8-9H2,1-3H3,(H,16,17).
What are the key properties of N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine?
N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine has a molecular weight of 293.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butyloxan-3-yl)methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 133308946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).