3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol

C17H36N2O4 — CID 126517109

IUPAC3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol
SMILESCC(C)(C)CC(CN(CC(O)CO)CC(CO)N=O)C(C)(C)C
InChIInChI=1S/C17H36N2O4/c1-16(2,3)7-13(17(4,5)6)8-19(10-15(22)12-21)9-14(11-20)18-23/h13-15,20-22H,7-12H2,1-6H3
InChIKeyTZOLEMXUGAMLCQ-UHFFFAOYSA-N
MW332.49 g/mol
LogP1.87
Rot. Bonds10

About 3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol

3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol (PubChem CID 126517109) has the molecular formula C17H36N2O4 and a molecular weight of 332.49 g/mol. Its IUPAC name is 3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol
PubChem CID126517109
Molecular FormulaC17H36N2O4
Molecular Weight332.49 g/mol
Exact Mass332.27
IUPAC Name3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol
SMILESCC(C)(C)CC(CN(CC(O)CO)CC(CO)N=O)C(C)(C)C
InChIInChI=1S/C17H36N2O4/c1-16(2,3)7-13(17(4,5)6)8-19(10-15(22)12-21)9-14(11-20)18-23/h13-15,20-22H,7-12H2,1-6H3
InChIKeyTZOLEMXUGAMLCQ-UHFFFAOYSA-N
XLogP1.87
TPSA93.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.49
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol with MolForge

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Related Compounds

2-tert-butyl-N,N-diethyl-4,4-dimethylpentan-1-amine
CID 144740833
3-(diethylamino)propane-1,2-diol;hydrochloride
CID 174870807
3-[2,2-dimethylpropyl(methyl)amino]propane-1,2-diol
CID 58066210
3-[(3-hydroxy-2-nitrosopropyl)disulfanyl]propane-1,2-diol
CID 170087324
(2S)-N-(2,3-dihydroxypropyl)-N,3,3-trimethyl-2-propan-2-ylbutanamide
CID 87847856
1,2-dihydroxy-3-[methyl(sulfinato)amino]propane
CID 91491359
3-[(2-hydroxy-4,4-dimethylpentyl)amino]propane-1,2-diol
CID 107151993
(2R,4S)-2-methylpentane-1,2,4,5-tetrol
CID 54145508
4,4-dimethyl-2-(5-methylhexan-2-ylamino)pentan-1-ol
CID 115895057
N-(2,3-dihydroxypropyl)-N-(2-oxopropyl)nitrous amide
CID 3792964
3-[(3-amino-2,2-dimethylpropyl)-propylamino]propane-1,2-diol
CID 82849978
3-[bis(2-methoxyethyl)amino]propane-1,2-diol
CID 78907099

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol?
The IUPAC name of 3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol (CID 126517109) is 3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol.
What is the SMILES notation for 3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol?
The canonical SMILES for 3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol is CC(C)(C)CC(CN(CC(O)CO)CC(CO)N=O)C(C)(C)C.
What is the InChIKey of 3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol?
The InChIKey is TZOLEMXUGAMLCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O4/c1-16(2,3)7-13(17(4,5)6)8-19(10-15(22)12-21)9-14(11-20)18-23/h13-15,20-22H,7-12H2,1-6H3.
What are the key properties of 3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol?
3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol has a molecular weight of 332.49 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-4,4-dimethylpentyl)-(3-hydroxy-2-nitrosopropyl)amino]propane-1,2-diol is sourced from PubChem (CID 126517109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).