1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine

C5H13N3O2 — CID 20660154

IUPAC1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine
SMILES[H]/N=C(\N)N(C)C(C)C(O)O
InChIInChI=1S/C5H13N3O2/c1-3(4(9)10)8(2)5(6)7/h3-4,9-10H,1-2H3,(H3,6,7)
InChIKeyNWNUMGQNFUSKID-UHFFFAOYSA-N
MW147.18 g/mol
LogP-1.49
Rot. Bonds2

About 1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine

1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine (PubChem CID 20660154) has the molecular formula C5H13N3O2 and a molecular weight of 147.18 g/mol. Its IUPAC name is 1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine.

Molecular Properties

Compound Name1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine
PubChem CID20660154
Molecular FormulaC5H13N3O2
Molecular Weight147.18 g/mol
Exact Mass147.10
IUPAC Name1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine
SMILES[H]/N=C(\N)N(C)C(C)C(O)O
InChIInChI=1S/C5H13N3O2/c1-3(4(9)10)8(2)5(6)7/h3-4,9-10H,1-2H3,(H3,6,7)
InChIKeyNWNUMGQNFUSKID-UHFFFAOYSA-N
XLogP-1.49
TPSA93.57 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.18
LogP ≤ 5-1.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine?
The IUPAC name of 1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine (CID 20660154) is 1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine.
What is the SMILES notation for 1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine?
The canonical SMILES for 1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine is [H]/N=C(\N)N(C)C(C)C(O)O.
What is the InChIKey of 1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine?
The InChIKey is NWNUMGQNFUSKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O2/c1-3(4(9)10)8(2)5(6)7/h3-4,9-10H,1-2H3,(H3,6,7).
What are the key properties of 1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine?
1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine has a molecular weight of 147.18 g/mol, XLogP of -1.49, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-dihydroxypropan-2-yl)-1-methylguanidine is sourced from PubChem (CID 20660154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).