1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine

C10H26N6O2 — CID 159377671

IUPAC1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine
SMILESC/N=C(\NC)N[C@H](C)CO.C[C@H](CO)N=C(N)N
InChIInChI=1S/C6H15N3O.C4H11N3O/c1-5(4-10)9-6(7-2)8-3;1-3(2-8)7-4(5)6/h5,10H,4H2,1-3H3,(H2,7,8,9);3,8H,2H2,1H3,(H4,5,6,7)/t5-;3-/m11/s1
InChIKeyLKNFQNWTVDONLU-FWNNTFJKSA-N
MW262.36 g/mol
LogP-2.20
Rot. Bonds4

About 1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine

1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine (PubChem CID 159377671) has the molecular formula C10H26N6O2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine.

Molecular Properties

Compound Name1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine
PubChem CID159377671
Molecular FormulaC10H26N6O2
Molecular Weight262.36 g/mol
Exact Mass262.21
IUPAC Name1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine
SMILESC/N=C(\NC)N[C@H](C)CO.C[C@H](CO)N=C(N)N
InChIInChI=1S/C6H15N3O.C4H11N3O/c1-5(4-10)9-6(7-2)8-3;1-3(2-8)7-4(5)6/h5,10H,4H2,1-3H3,(H2,7,8,9);3,8H,2H2,1H3,(H4,5,6,7)/t5-;3-/m11/s1
InChIKeyLKNFQNWTVDONLU-FWNNTFJKSA-N
XLogP-2.20
TPSA141.28 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.36
LogP ≤ 5-2.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine?
The IUPAC name of 1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine (CID 159377671) is 1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine.
What is the SMILES notation for 1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine?
The canonical SMILES for 1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine is C/N=C(\NC)N[C@H](C)CO.C[C@H](CO)N=C(N)N.
What is the InChIKey of 1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine?
The InChIKey is LKNFQNWTVDONLU-FWNNTFJKSA-N. The full InChI is InChI=1S/C6H15N3O.C4H11N3O/c1-5(4-10)9-6(7-2)8-3;1-3(2-8)7-4(5)6/h5,10H,4H2,1-3H3,(H2,7,8,9);3,8H,2H2,1H3,(H4,5,6,7)/t5-;3-/m11/s1.
What are the key properties of 1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine?
1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine has a molecular weight of 262.36 g/mol, XLogP of -2.20, 4 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxypropan-2-yl]-2,3-dimethylguanidine;2-[(2R)-1-hydroxypropan-2-yl]guanidine is sourced from PubChem (CID 159377671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).