1,3-diamino-2-methoxypropan-2-ol

C4H12N2O2 — CID 163826611

IUPAC1,3-diamino-2-methoxypropan-2-ol
SMILESCOC(O)(CN)CN
InChIInChI=1S/C4H12N2O2/c1-8-4(7,2-5)3-6/h7H,2-3,5-6H2,1H3
InChIKeyOAAJDOFLIWAYGV-UHFFFAOYSA-N
MW120.15 g/mol
LogP-1.76
Rot. Bonds3

About 1,3-diamino-2-methoxypropan-2-ol

1,3-diamino-2-methoxypropan-2-ol (PubChem CID 163826611) has the molecular formula C4H12N2O2 and a molecular weight of 120.15 g/mol. Its IUPAC name is 1,3-diamino-2-methoxypropan-2-ol.

Molecular Properties

Compound Name1,3-diamino-2-methoxypropan-2-ol
PubChem CID163826611
Molecular FormulaC4H12N2O2
Molecular Weight120.15 g/mol
Exact Mass120.09
IUPAC Name1,3-diamino-2-methoxypropan-2-ol
SMILESCOC(O)(CN)CN
InChIInChI=1S/C4H12N2O2/c1-8-4(7,2-5)3-6/h7H,2-3,5-6H2,1H3
InChIKeyOAAJDOFLIWAYGV-UHFFFAOYSA-N
XLogP-1.76
TPSA81.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 5-1.76
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 1,3-diamino-2-methoxypropan-2-ol?
The IUPAC name of 1,3-diamino-2-methoxypropan-2-ol (CID 163826611) is 1,3-diamino-2-methoxypropan-2-ol.
What is the SMILES notation for 1,3-diamino-2-methoxypropan-2-ol?
The canonical SMILES for 1,3-diamino-2-methoxypropan-2-ol is COC(O)(CN)CN.
What is the InChIKey of 1,3-diamino-2-methoxypropan-2-ol?
The InChIKey is OAAJDOFLIWAYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12N2O2/c1-8-4(7,2-5)3-6/h7H,2-3,5-6H2,1H3.
What are the key properties of 1,3-diamino-2-methoxypropan-2-ol?
1,3-diamino-2-methoxypropan-2-ol has a molecular weight of 120.15 g/mol, XLogP of -1.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diamino-2-methoxypropan-2-ol is sourced from PubChem (CID 163826611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).