2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol

C14H30N4O6 — CID 88557097

IUPAC2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol
SMILESCCC(CO)(CNCC(C)(C)NCC(CC)(CO)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C14H30N4O6/c1-5-13(10-19,17(21)22)8-15-7-12(3,4)16-9-14(6-2,11-20)18(23)24/h15-16,19-20H,5-11H2,1-4H3
InChIKeyXNHDNNDCJOGBGW-UHFFFAOYSA-N
MW350.42 g/mol
LogP-0.22
Rot. Bonds13

About 2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol

2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol (PubChem CID 88557097) has the molecular formula C14H30N4O6 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol.

Molecular Properties

Compound Name2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol
PubChem CID88557097
Molecular FormulaC14H30N4O6
Molecular Weight350.42 g/mol
Exact Mass350.22
IUPAC Name2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol
SMILESCCC(CO)(CNCC(C)(C)NCC(CC)(CO)[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C14H30N4O6/c1-5-13(10-19,17(21)22)8-15-7-12(3,4)16-9-14(6-2,11-20)18(23)24/h15-16,19-20H,5-11H2,1-4H3
InChIKeyXNHDNNDCJOGBGW-UHFFFAOYSA-N
XLogP-0.22
TPSA150.80 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-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

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol?
The IUPAC name of 2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol (CID 88557097) is 2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol.
What is the SMILES notation for 2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol?
The canonical SMILES for 2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol is CCC(CO)(CNCC(C)(C)NCC(CC)(CO)[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol?
The InChIKey is XNHDNNDCJOGBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N4O6/c1-5-13(10-19,17(21)22)8-15-7-12(3,4)16-9-14(6-2,11-20)18(23)24/h15-16,19-20H,5-11H2,1-4H3.
What are the key properties of 2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol?
2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol has a molecular weight of 350.42 g/mol, XLogP of -0.22, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[[2-(hydroxymethyl)-2-nitrobutyl]amino]-2-methylpropyl]amino]methyl]-2-nitrobutan-1-ol is sourced from PubChem (CID 88557097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).