2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol

C13H29N3O4 — CID 88551608

IUPAC2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol
SMILESCCC(CNC(C)(C)CO)(CNC(C)(C)CO)[N+](=O)[O-]
InChIInChI=1S/C13H29N3O4/c1-6-13(16(19)20,7-14-11(2,3)9-17)8-15-12(4,5)10-18/h14-15,17-18H,6-10H2,1-5H3
InChIKeyQIPZQKXVFLQNAK-UHFFFAOYSA-N
MW291.39 g/mol
LogP0.13
Rot. Bonds10

About 2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol

2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol (PubChem CID 88551608) has the molecular formula C13H29N3O4 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol
PubChem CID88551608
Molecular FormulaC13H29N3O4
Molecular Weight291.39 g/mol
Exact Mass291.22
IUPAC Name2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol
SMILESCCC(CNC(C)(C)CO)(CNC(C)(C)CO)[N+](=O)[O-]
InChIInChI=1S/C13H29N3O4/c1-6-13(16(19)20,7-14-11(2,3)9-17)8-15-12(4,5)10-18/h14-15,17-18H,6-10H2,1-5H3
InChIKeyQIPZQKXVFLQNAK-UHFFFAOYSA-N
XLogP0.13
TPSA107.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 50.13
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol (CID 88551608) is 2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol is CCC(CNC(C)(C)CO)(CNC(C)(C)CO)[N+](=O)[O-].
What is the InChIKey of 2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol?
The InChIKey is QIPZQKXVFLQNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O4/c1-6-13(16(19)20,7-14-11(2,3)9-17)8-15-12(4,5)10-18/h14-15,17-18H,6-10H2,1-5H3.
What are the key properties of 2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol?
2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol has a molecular weight of 291.39 g/mol, XLogP of 0.13, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]-2-nitrobutyl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 88551608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).