2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol

C13H21N3O4 — CID 106309803

IUPAC2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol
SMILESCc1cnc(CNCCCOCCO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4/c1-10-8-15-12(11(2)13(10)16(18)19)9-14-4-3-6-20-7-5-17/h8,14,17H,3-7,9H2,1-2H3
InChIKeyPXNSGVZQIPMAFT-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.10
Rot. Bonds9

About 2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol

2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol (PubChem CID 106309803) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol.

Molecular Properties

Compound Name2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol
PubChem CID106309803
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Name2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol
SMILESCc1cnc(CNCCCOCCO)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4/c1-10-8-15-12(11(2)13(10)16(18)19)9-14-4-3-6-20-7-5-17/h8,14,17H,3-7,9H2,1-2H3
InChIKeyPXNSGVZQIPMAFT-UHFFFAOYSA-N
XLogP1.10
TPSA97.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 103185555
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylbutan-1-amine
CID 103185432
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]but-3-en-1-amine
CID 103185857
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 103185657
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pent-3-yn-1-amine
CID 103185912
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 103185437
3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]-2,2-difluoropropan-1-ol
CID 106176389
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylsulfanylbutan-1-amine
CID 103185886
3-[[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]methyl]cyclohexan-1-ol
CID 106132301
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-methoxypropan-2-amine
CID 103185419
2-[3-[(2-methyl-3-nitrophenyl)methylamino]propoxy]ethanol
CID 106309658
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(2-methyl-1,3-thiazol-5-yl)methanamine
CID 103185569

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol?
The IUPAC name of 2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol (CID 106309803) is 2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol.
What is the SMILES notation for 2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol?
The canonical SMILES for 2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol is Cc1cnc(CNCCCOCCO)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol?
The InChIKey is PXNSGVZQIPMAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-10-8-15-12(11(2)13(10)16(18)19)9-14-4-3-6-20-7-5-17/h8,14,17H,3-7,9H2,1-2H3.
What are the key properties of 2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol?
2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol has a molecular weight of 283.33 g/mol, XLogP of 1.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3,5-dimethyl-4-nitro-2-pyridinyl)methylamino]propoxy]ethanol is sourced from PubChem (CID 106309803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).