2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol

C9H21NO3 — CID 170174292

IUPAC2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)N(C)CO
InChIInChI=1S/C9H21NO3/c1-8(2)4-9(5-11,6-12)10(3)7-13/h8,11-13H,4-7H2,1-3H3
InChIKeyPWZWHYKVPBQHAX-UHFFFAOYSA-N
MW191.27 g/mol
LogP-0.36
Rot. Bonds6

About 2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol

2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol (PubChem CID 170174292) has the molecular formula C9H21NO3 and a molecular weight of 191.27 g/mol. Its IUPAC name is 2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol
PubChem CID170174292
Molecular FormulaC9H21NO3
Molecular Weight191.27 g/mol
Exact Mass191.15
IUPAC Name2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)N(C)CO
InChIInChI=1S/C9H21NO3/c1-8(2)4-9(5-11,6-12)10(3)7-13/h8,11-13H,4-7H2,1-3H3
InChIKeyPWZWHYKVPBQHAX-UHFFFAOYSA-N
XLogP-0.36
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 5-0.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol?
The IUPAC name of 2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol (CID 170174292) is 2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol.
What is the SMILES notation for 2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol?
The canonical SMILES for 2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol is CC(C)CC(CO)(CO)N(C)CO.
What is the InChIKey of 2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol?
The InChIKey is PWZWHYKVPBQHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO3/c1-8(2)4-9(5-11,6-12)10(3)7-13/h8,11-13H,4-7H2,1-3H3.
What are the key properties of 2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol?
2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol has a molecular weight of 191.27 g/mol, XLogP of -0.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxymethyl(methyl)amino]-2-(2-methylpropyl)propane-1,3-diol is sourced from PubChem (CID 170174292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).