2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine

C13H21N3O2 — CID 103184830

IUPAC2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine
SMILESCCC(C)(CN)Cc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H21N3O2/c1-5-13(4,8-14)6-11-10(3)12(16(17)18)9(2)7-15-11/h7H,5-6,8,14H2,1-4H3
InChIKeyWHNFXKRCWGFMRP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.52
Rot. Bonds5

About 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine

2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine (PubChem CID 103184830) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine.

Molecular Properties

Compound Name2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine
PubChem CID103184830
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine
SMILESCCC(C)(CN)Cc1ncc(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H21N3O2/c1-5-13(4,8-14)6-11-10(3)12(16(17)18)9(2)7-15-11/h7H,5-6,8,14H2,1-4H3
InChIKeyWHNFXKRCWGFMRP-UHFFFAOYSA-N
XLogP2.52
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.52
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-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
1-(3,5-dimethyl-4-nitro-2-pyridinyl)pentan-3-amine
CID 103186135
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
CID 103182406
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
CID 103182311
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine
CID 103186145
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azetidin-3-amine
CID 103186311
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid
CID 103185968
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579
2-chloro-N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-4-methylaniline
CID 103185493

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine?
The IUPAC name of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine (CID 103184830) is 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine.
What is the SMILES notation for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine?
The canonical SMILES for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine is CCC(C)(CN)Cc1ncc(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine?
The InChIKey is WHNFXKRCWGFMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-13(4,8-14)6-11-10(3)12(16(17)18)9(2)7-15-11/h7H,5-6,8,14H2,1-4H3.
What are the key properties of 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine?
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine has a molecular weight of 251.33 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine is sourced from PubChem (CID 103184830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).