2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol

C11H17N3O3 — CID 112697194

IUPAC2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol
SMILESCCC(CC)(CO)Nc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-3-11(4-2,8-15)13-9-6-5-7-12-10(9)14(16)17/h5-7,13,15H,3-4,8H2,1-2H3
InChIKeyQJDPVHXJBAIILR-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.95
Rot. Bonds6

About 2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol

2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol (PubChem CID 112697194) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol
PubChem CID112697194
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol
SMILESCCC(CC)(CO)Nc1cccnc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-3-11(4-2,8-15)13-9-6-5-7-12-10(9)14(16)17/h5-7,13,15H,3-4,8H2,1-2H3
InChIKeyQJDPVHXJBAIILR-UHFFFAOYSA-N
XLogP1.95
TPSA88.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.95
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'}

Analyze 2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-2-[(5-nitroquinolin-6-yl)amino]butan-1-ol
CID 62519561
2-[(2-nitro-3-pyridinyl)amino]butan-1-ol
CID 115585333
N-methyl-2-nitropyridin-3-amine
CID 555983
(2S)-2-[(2-nitro-3-pyridinyl)amino]propan-1-ol
CID 126999846
3-[(2-nitro-3-pyridinyl)amino]pentan-1-ol
CID 115644164
3-[[(2-nitro-3-pyridinyl)amino]methyl]pentan-1-ol
CID 112698378
2-[3-(hydroxymethyl)pentan-3-ylamino]pyridine-3-carbonitrile
CID 62519572
2,4-dimethyl-2-N-(2-nitro-3-pyridinyl)pentane-1,2-diamine
CID 104540937
2-N,2-N-dimethyl-1-N-(2-nitro-3-pyridinyl)propane-1,2-diamine
CID 115586001
3-[(2-nitro-3-pyridinyl)amino]propane-1,2-diol
CID 115871237
N,2,2-trimethyl-3-[(2-nitro-3-pyridinyl)amino]propanamide
CID 103823304
2-[(2-nitro-3-pyridinyl)amino]-N-propylacetamide
CID 112685108

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol?
The IUPAC name of 2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol (CID 112697194) is 2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol is CCC(CC)(CO)Nc1cccnc1[N+](=O)[O-].
What is the InChIKey of 2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol?
The InChIKey is QJDPVHXJBAIILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-3-11(4-2,8-15)13-9-6-5-7-12-10(9)14(16)17/h5-7,13,15H,3-4,8H2,1-2H3.
What are the key properties of 2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol?
2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol has a molecular weight of 239.27 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(2-nitro-3-pyridinyl)amino]butan-1-ol is sourced from PubChem (CID 112697194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).