N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine

C12H19N3O2 — CID 113457884

IUPACN-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NC(C)C(C)(C)C
InChIInChI=1S/C12H19N3O2/c1-8-6-10(15(16)17)7-13-11(8)14-9(2)12(3,4)5/h6-7,9H,1-5H3,(H,13,14)
InChIKeyKSGWDSFKUAFNGJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP3.14
Rot. Bonds3

About N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine

N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine (PubChem CID 113457884) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine
PubChem CID113457884
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC NameN-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine
SMILESCc1cc([N+](=O)[O-])cnc1NC(C)C(C)(C)C
InChIInChI=1S/C12H19N3O2/c1-8-6-10(15(16)17)7-13-11(8)14-9(2)12(3,4)5/h6-7,9H,1-5H3,(H,13,14)
InChIKeyKSGWDSFKUAFNGJ-UHFFFAOYSA-N
XLogP3.14
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 53.14
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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Related Compounds

2-(3,3-dimethylbutan-2-ylamino)-5-nitropyridine-3-carboxylic acid
CID 114046842
3-methyl-N-[1-(4-methylphenyl)ethyl]-5-nitropyridin-2-amine
CID 62477233
1-N,1-N,3-trimethyl-2-N-(3-methyl-5-nitro-2-pyridinyl)butane-1,2-diamine
CID 55080504
3-methyl-5-nitro-N-(1-pyridin-4-ylethyl)pyridin-2-amine
CID 62477893
3-methyl-N-(3-methylbutyl)-5-nitropyridin-2-amine
CID 62477027
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyridin-2-amine
CID 62477045
N-hexan-3-yl-3-methyl-5-nitropyridin-2-amine
CID 62476877
5-chloro-N-(3,3-dimethylbutan-2-yl)-3-nitropyridin-2-amine
CID 113269101
2-methyl-2-[(3-methyl-5-nitro-2-pyridinyl)amino]propan-1-ol
CID 62476852
2-[(3-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylacetamide
CID 62477037
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine
CID 62475344
3-methyl-5-nitro-N-(3,3,3-trifluoropropyl)pyridin-2-amine
CID 55174948

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine?
The IUPAC name of N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine (CID 113457884) is N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine.
What is the SMILES notation for N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine?
The canonical SMILES for N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine is Cc1cc([N+](=O)[O-])cnc1NC(C)C(C)(C)C.
What is the InChIKey of N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine?
The InChIKey is KSGWDSFKUAFNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-8-6-10(15(16)17)7-13-11(8)14-9(2)12(3,4)5/h6-7,9H,1-5H3,(H,13,14).
What are the key properties of N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine?
N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine has a molecular weight of 237.30 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutan-2-yl)-3-methyl-5-nitropyridin-2-amine is sourced from PubChem (CID 113457884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).