2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol

C13H22N4O3 — CID 106258324

IUPAC2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1cc([N+](=O)[O-])cc(NC)n1
InChIInChI=1S/C13H22N4O3/c1-4-13(5-2,9-18)8-15-12-7-10(17(19)20)6-11(14-3)16-12/h6-7,18H,4-5,8-9H2,1-3H3,(H2,14,15,16)
InChIKeyYSPOIPPPWZYBPE-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.24
Rot. Bonds8

About 2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol

2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol (PubChem CID 106258324) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol
PubChem CID106258324
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNc1cc([N+](=O)[O-])cc(NC)n1
InChIInChI=1S/C13H22N4O3/c1-4-13(5-2,9-18)8-15-12-7-10(17(19)20)6-11(14-3)16-12/h6-7,18H,4-5,8-9H2,1-3H3,(H2,14,15,16)
InChIKeyYSPOIPPPWZYBPE-UHFFFAOYSA-N
XLogP2.24
TPSA100.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.24
H-Bond Donors ≤ 53
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'}

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Related Compounds

2-[(3-amino-5-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106258424
6-N-(2,2-dimethylpropyl)-2-N-ethyl-4-nitropyridine-2,6-diamine
CID 114071107
2-ethyl-2-[[(5-nitropyrimidin-2-yl)amino]methyl]butan-1-ol
CID 104626204
2-methyl-5-[[6-(methylamino)-4-nitro-2-pyridinyl]amino]pentan-1-ol
CID 106163269
2-ethyl-2-[(4-nitroanilino)methyl]butan-1-ol
CID 81413516
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445
6-[[2-ethyl-2-(hydroxymethyl)butyl]amino]-3-nitropyridine-2-carbonitrile
CID 103578070
6-N-(3-cyclopentylpropyl)-2-N-methyl-4-nitropyridine-2,6-diamine
CID 106014998
6-N-(3-methylpentan-3-yl)-4-nitro-2-N-propylpyridine-2,6-diamine
CID 106332099
4-methoxy-3-[[6-(methylamino)-4-nitro-2-pyridinyl]amino]butan-1-ol
CID 106163078
2-[[(3-bromo-5-nitrophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 106256357
2-[(4,5-dichloro-2-nitroanilino)methyl]-2-ethylbutan-1-ol
CID 106255327

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol (CID 106258324) is 2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol is CCC(CC)(CO)CNc1cc([N+](=O)[O-])cc(NC)n1.
What is the InChIKey of 2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol?
The InChIKey is YSPOIPPPWZYBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-4-13(5-2,9-18)8-15-12-7-10(17(19)20)6-11(14-3)16-12/h6-7,18H,4-5,8-9H2,1-3H3,(H2,14,15,16).
What are the key properties of 2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol?
2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol has a molecular weight of 282.34 g/mol, XLogP of 2.24, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[[6-(methylamino)-4-nitro-2-pyridinyl]amino]methyl]butan-1-ol is sourced from PubChem (CID 106258324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).