2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol

C12H19N3O3 — CID 113424897

IUPAC2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol
SMILESCC(C)CC(C)(O)CNc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-9(2)7-12(3,16)8-14-10-5-4-6-13-11(10)15(17)18/h4-6,9,14,16H,7-8H2,1-3H3
InChIKeyNKUAQCCBSDLYOR-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.20
Rot. Bonds6

About 2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol

2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol (PubChem CID 113424897) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol.

Molecular Properties

Compound Name2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol
PubChem CID113424897
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol
SMILESCC(C)CC(C)(O)CNc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O3/c1-9(2)7-12(3,16)8-14-10-5-4-6-13-11(10)15(17)18/h4-6,9,14,16H,7-8H2,1-3H3
InChIKeyNKUAQCCBSDLYOR-UHFFFAOYSA-N
XLogP2.20
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.20
H-Bond Donors ≤ 52
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

2,4-dimethyl-2-N-(2-nitro-3-pyridinyl)pentane-1,2-diamine
CID 104540937
N,2,2-trimethyl-3-[(2-nitro-3-pyridinyl)amino]propanamide
CID 103823304
1-[3-(ethylamino)-2-nitroanilino]-2,4-dimethylpentan-2-ol
CID 80832645
2-nitro-N-(2,2,3,3-tetrafluoropropyl)pyridin-3-amine
CID 106293612
2-N,2-N-dimethyl-1-N-(2-nitro-3-pyridinyl)propane-1,2-diamine
CID 115586001
(2S)-2-[(2-nitro-3-pyridinyl)amino]propan-1-ol
CID 126999846
2,4-dimethyl-1-[(6-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 81139120
1,1,1-trifluoro-3-[(2-nitro-3-pyridinyl)amino]propan-2-ol
CID 113224700
2-[(2-hydroxy-2,4-dimethylpentyl)amino]-3-nitropyridine-4-carbonitrile
CID 82813746
2,4-dimethyl-1-[[3-(trifluoromethyl)-2-pyridinyl]amino]pentan-2-ol
CID 66180973
3-[(2-nitro-3-pyridinyl)amino]propane-1,2-diol
CID 115871237
N-(2,2-dimethoxyethyl)-2-nitropyridin-3-amine
CID 107390155

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol?
The IUPAC name of 2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol (CID 113424897) is 2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol.
What is the SMILES notation for 2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol?
The canonical SMILES for 2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol is CC(C)CC(C)(O)CNc1cccnc1[N+](=O)[O-].
What is the InChIKey of 2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol?
The InChIKey is NKUAQCCBSDLYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-9(2)7-12(3,16)8-14-10-5-4-6-13-11(10)15(17)18/h4-6,9,14,16H,7-8H2,1-3H3.
What are the key properties of 2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol?
2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol has a molecular weight of 253.30 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-[(2-nitro-3-pyridinyl)amino]pentan-2-ol is sourced from PubChem (CID 113424897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).