3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid

C14H21N3O4 — CID 103186224

IUPAC3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1ncc(C)c([N+](=O)[O-])c1C)C(C)CC(=O)O
InChIInChI=1S/C14H21N3O4/c1-5-16(10(3)6-13(18)19)8-12-11(4)14(17(20)21)9(2)7-15-12/h7,10H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyKOWIXDOEBZHLTO-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.29
Rot. Bonds7

About 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid

3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid (PubChem CID 103186224) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid
PubChem CID103186224
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid
SMILESCCN(Cc1ncc(C)c([N+](=O)[O-])c1C)C(C)CC(=O)O
InChIInChI=1S/C14H21N3O4/c1-5-16(10(3)6-13(18)19)8-12-11(4)14(17(20)21)9(2)7-15-12/h7,10H,5-6,8H2,1-4H3,(H,18,19)
InChIKeyKOWIXDOEBZHLTO-UHFFFAOYSA-N
XLogP2.29
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.29
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

2-(3,5-dimethyl-4-nitro-2-pyridinyl)acetic acid
CID 103185934
2-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-pentan-3-ylamino]ethanol
CID 103182719
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]-2-methylpropanenitrile
CID 103185935
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pentan-2-ol
CID 103182311
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfonyl]-2-methylpropanoic acid
CID 103185968
1-(3,5-dimethyl-4-nitro-2-pyridinyl)-4-methylpentan-3-ol
CID 103182326
5-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]pentan-1-ol
CID 107204332
2-(3-chlorobutyl)-3,5-dimethyl-4-nitropyridine
CID 103182406
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579
methyl 4-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-methylamino]butanoate
CID 103182610
methyl 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylsulfanyl]butanoate
CID 103185378
2-(chloromethyl)-3,5-dimethyl-4-nitropyridine;hydrate;hydrochloride
CID 141317816

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid?
The IUPAC name of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid (CID 103186224) is 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid?
The canonical SMILES for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid is CCN(Cc1ncc(C)c([N+](=O)[O-])c1C)C(C)CC(=O)O.
What is the InChIKey of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid?
The InChIKey is KOWIXDOEBZHLTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-16(10(3)6-13(18)19)8-12-11(4)14(17(20)21)9(2)7-15-12/h7,10H,5-6,8H2,1-4H3,(H,18,19).
What are the key properties of 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid?
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid has a molecular weight of 295.34 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl-ethylamino]butanoic acid is sourced from PubChem (CID 103186224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).