N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine

C13H21N3O2 — CID 83271531

IUPACN,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine
SMILESCNC(Cc1cc([N+](=O)[O-])c(C)cn1)C(C)(C)C
InChIInChI=1S/C13H21N3O2/c1-9-8-15-10(6-11(9)16(17)18)7-12(14-5)13(2,3)4/h6,8,12,14H,7H2,1-5H3
InChIKeyKMIVOQZSDQYUHB-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.47
Rot. Bonds4

About N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine

N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine (PubChem CID 83271531) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine.

Molecular Properties

Compound NameN,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine
PubChem CID83271531
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine
SMILESCNC(Cc1cc([N+](=O)[O-])c(C)cn1)C(C)(C)C
InChIInChI=1S/C13H21N3O2/c1-9-8-15-10(6-11(9)16(17)18)7-12(14-5)13(2,3)4/h6,8,12,14H,7H2,1-5H3
InChIKeyKMIVOQZSDQYUHB-UHFFFAOYSA-N
XLogP2.47
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.47
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

3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol
CID 83271984
2-(2-chlorobutyl)-5-methyl-4-nitropyridine
CID 83271579
1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 65342234
1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 63198002
2-(2-chlorobutyl)-4-methyl-5-nitropyridine
CID 79176104
N-(2,3-dimethylbutyl)-5-methyl-4-nitropyridin-2-amine
CID 83267138
N-ethyl-5-methyl-4-nitropyridin-2-amine
CID 15372751
1-(5-methyl-4-nitro-2-pyridinyl)butan-2-one
CID 83271487
5-methyl-N-(7-methyloctyl)-4-nitropyridin-2-amine
CID 107816181
N,3,3-trimethyl-1-(5-nitroquinolin-8-yl)butan-2-amine
CID 63198005
3-methyl-2-[[(5-methyl-4-nitro-2-pyridinyl)amino]methyl]butanoic acid
CID 83269700
4-[3,3-dimethyl-2-(methylamino)butyl]-3-nitrobenzenesulfonamide
CID 63198184

Frequently Asked Questions

What is the IUPAC name of N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine?
The IUPAC name of N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine (CID 83271531) is N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine.
What is the SMILES notation for N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine?
The canonical SMILES for N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine is CNC(Cc1cc([N+](=O)[O-])c(C)cn1)C(C)(C)C.
What is the InChIKey of N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine?
The InChIKey is KMIVOQZSDQYUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-8-15-10(6-11(9)16(17)18)7-12(14-5)13(2,3)4/h6,8,12,14H,7H2,1-5H3.
What are the key properties of N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine?
N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine has a molecular weight of 251.33 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3,3-trimethyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-amine is sourced from PubChem (CID 83271531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).