(2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol

C12H19N3O4 — CID 124861469

IUPAC(2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
SMILESCc1cc(N(C[C@@H](C)O)[C@H](C)CO)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4/c1-8-4-12(13-5-11(8)15(18)19)14(6-10(3)17)9(2)7-16/h4-5,9-10,16-17H,6-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyHXGJWSMVDFIDLG-NXEZZACHSA-N
MW269.30 g/mol
LogP0.87
Rot. Bonds6

About (2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol

(2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol (PubChem CID 124861469) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is (2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
PubChem CID124861469
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name(2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol
SMILESCc1cc(N(C[C@@H](C)O)[C@H](C)CO)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4/c1-8-4-12(13-5-11(8)15(18)19)14(6-10(3)17)9(2)7-16/h4-5,9-10,16-17H,6-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyHXGJWSMVDFIDLG-NXEZZACHSA-N
XLogP0.87
TPSA99.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

4-[(4-methyl-5-nitro-2-pyridinyl)-propan-2-ylamino]butanoic acid
CID 79173307
2-[(4-methyl-5-nitro-2-pyridinyl)-(2-methylpropyl)amino]acetic acid
CID 79173214
N-methylmethanamine;N,N,4-trimethyl-5-nitropyridin-2-amine
CID 161075001
3-[ethyl-(4-methyl-5-nitro-2-pyridinyl)amino]-2-methylpropanenitrile
CID 79172605
2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115669183
3-[(5-methyl-4-nitro-2-pyridinyl)-propan-2-ylamino]propanoic acid
CID 83268521
3-methyl-1-(5-methyl-4-nitro-2-pyridinyl)butan-2-ol
CID 83271984
4-methyl-2-[(4-methyl-5-nitro-2-pyridinyl)amino]pentan-1-ol
CID 79173544
3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 79175859
N-(azetidin-3-yl)-N,4-dimethyl-5-nitropyridin-2-amine
CID 79176539
2-[methyl-[5-nitro-2-(trifluoromethyl)-4-pyridinyl]amino]propan-1-ol
CID 106750090
2-(2-chlorobutyl)-4-methyl-5-nitropyridine
CID 79176104

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol?
The IUPAC name of (2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol (CID 124861469) is (2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol.
What is the SMILES notation for (2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol?
The canonical SMILES for (2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol is Cc1cc(N(C[C@@H](C)O)[C@H](C)CO)ncc1[N+](=O)[O-].
What is the InChIKey of (2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol?
The InChIKey is HXGJWSMVDFIDLG-NXEZZACHSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-8-4-12(13-5-11(8)15(18)19)14(6-10(3)17)9(2)7-16/h4-5,9-10,16-17H,6-7H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of (2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol?
(2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol has a molecular weight of 269.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(2R)-1-hydroxypropan-2-yl]-(4-methyl-5-nitro-2-pyridinyl)amino]propan-2-ol is sourced from PubChem (CID 124861469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).