3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine

C22H32N4O3 — CID 161128507

IUPAC3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine
SMILESC/N=C(/c1cccc(N)c1O)N(C)C.CC(C)(C)[C@@H](N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO2.C10H15N3O/c1-12(2,3)11(13)8-4-5-9-10(6-8)15-7-14-9;1-12-10(13(2)3)7-5-4-6-8(11)9(7)14/h4-6,11H,7,13H2,1-3H3;4-6,14H,11H2,1-3H3/b;12-10-/t11-;/m0./s1
InChIKeyULWHATBXVNMGCN-GDPMSDRESA-N
MW400.52 g/mol
LogP3.37
Rot. Bonds2

About 3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine

3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine (PubChem CID 161128507) has the molecular formula C22H32N4O3 and a molecular weight of 400.52 g/mol. Its IUPAC name is 3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine
PubChem CID161128507
Molecular FormulaC22H32N4O3
Molecular Weight400.52 g/mol
Exact Mass400.25
IUPAC Name3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine
SMILESC/N=C(/c1cccc(N)c1O)N(C)C.CC(C)(C)[C@@H](N)c1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO2.C10H15N3O/c1-12(2,3)11(13)8-4-5-9-10(6-8)15-7-14-9;1-12-10(13(2)3)7-5-4-6-8(11)9(7)14/h4-6,11H,7,13H2,1-3H3;4-6,14H,11H2,1-3H3/b;12-10-/t11-;/m0./s1
InChIKeyULWHATBXVNMGCN-GDPMSDRESA-N
XLogP3.37
TPSA106.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine?
The IUPAC name of 3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine (CID 161128507) is 3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine.
What is the SMILES notation for 3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine?
The canonical SMILES for 3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine is C/N=C(/c1cccc(N)c1O)N(C)C.CC(C)(C)[C@@H](N)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine?
The InChIKey is ULWHATBXVNMGCN-GDPMSDRESA-N. The full InChI is InChI=1S/C12H17NO2.C10H15N3O/c1-12(2,3)11(13)8-4-5-9-10(6-8)15-7-14-9;1-12-10(13(2)3)7-5-4-6-8(11)9(7)14/h4-6,11H,7,13H2,1-3H3;4-6,14H,11H2,1-3H3/b;12-10-/t11-;/m0./s1.
What are the key properties of 3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine?
3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine has a molecular weight of 400.52 g/mol, XLogP of 3.37, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-N,N,N'-trimethylbenzenecarboximidamide;(1R)-1-(1,3-benzodioxol-5-yl)-2,2-dimethylpropan-1-amine is sourced from PubChem (CID 161128507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).