1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine

C13H21N3O2 — CID 103186145

IUPAC1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine
SMILESCCC(CCc1ncc(C)c([N+](=O)[O-])c1C)NC
InChIInChI=1S/C13H21N3O2/c1-5-11(14-4)6-7-12-10(3)13(16(17)18)9(2)8-15-12/h8,11,14H,5-7H2,1-4H3
InChIKeyXQBPKIJWMXUGOJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.54
Rot. Bonds6

About 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine

1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine (PubChem CID 103186145) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine
PubChem CID103186145
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine
SMILESCCC(CCc1ncc(C)c([N+](=O)[O-])c1C)NC
InChIInChI=1S/C13H21N3O2/c1-5-11(14-4)6-7-12-10(3)13(16(17)18)9(2)8-15-12/h8,11,14H,5-7H2,1-4H3
InChIKeyXQBPKIJWMXUGOJ-UHFFFAOYSA-N
XLogP2.54
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.54
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

4-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylbutan-2-amine
CID 103186137
1-(3,5-dimethyl-4-nitro-2-pyridinyl)pentan-3-amine
CID 103186135
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
CID 103182406
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
CID 103182311
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-yn-2-amine
CID 103185915
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2-methylbutan-1-amine
CID 103184830

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine?
The IUPAC name of 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine (CID 103186145) is 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine.
What is the SMILES notation for 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine?
The canonical SMILES for 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine is CCC(CCc1ncc(C)c([N+](=O)[O-])c1C)NC.
What is the InChIKey of 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine?
The InChIKey is XQBPKIJWMXUGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-5-11(14-4)6-7-12-10(3)13(16(17)18)9(2)8-15-12/h8,11,14H,5-7H2,1-4H3.
What are the key properties of 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine?
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine has a molecular weight of 251.33 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-nitro-2-pyridinyl)-N-methylpentan-3-amine is sourced from PubChem (CID 103186145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).