2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide

C12H19N3O — CID 107110403

IUPAC2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C)c1N(C)C(C)CO
InChIInChI=1S/C12H19N3O/c1-8-5-4-6-10(12(13)14)11(8)15(3)9(2)7-16/h4-6,9,16H,7H2,1-3H3,(H3,13,14)
InChIKeyXYLIZUUKWSDRRX-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.10
Rot. Bonds4

About 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide

2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide (PubChem CID 107110403) has the molecular formula C12H19N3O and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide.

Molecular Properties

Compound Name2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
PubChem CID107110403
Molecular FormulaC12H19N3O
Molecular Weight221.30 g/mol
Exact Mass221.15
IUPAC Name2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C)c1N(C)C(C)CO
InChIInChI=1S/C12H19N3O/c1-8-5-4-6-10(12(13)14)11(8)15(3)9(2)7-16/h4-6,9,16H,7H2,1-3H3,(H3,13,14)
InChIKeyXYLIZUUKWSDRRX-UHFFFAOYSA-N
XLogP1.10
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[methyl(3-methylbutan-2-yl)amino]benzenecarboximidamide
CID 107110036
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarbothioamide
CID 107108566
2-(diethylamino)-3-methylbenzenecarboximidamide
CID 107109942
2-[2-hydroxyethyl(methyl)amino]-3-methylbenzenecarboximidamide
CID 107110059
3-methyl-2-[2-methylpropyl(propan-2-yl)amino]benzenecarboximidamide
CID 107110148
3-methyl-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarboximidamide
CID 107110371
2-[(4-ethylcyclohexyl)-methylamino]-3-methylbenzenecarboximidamide
CID 107110122
2-[1-hydroxypropan-2-yl(methyl)amino]-4-methylbenzenecarboximidamide
CID 104552211
2-[2-(aminomethyl)-N,6-dimethylanilino]propan-1-ol
CID 107105810
2-[benzyl(ethyl)amino]-3-methylbenzenecarboximidamide
CID 107109995
2-[methyl(pentan-2-yl)amino]benzenecarboximidamide
CID 43572161
2-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 104552204

Frequently Asked Questions

What is the IUPAC name of 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide?
The IUPAC name of 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide (CID 107110403) is 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide.
What is the SMILES notation for 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide?
The canonical SMILES for 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide is [H]/N=C(\N)c1cccc(C)c1N(C)C(C)CO.
What is the InChIKey of 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide?
The InChIKey is XYLIZUUKWSDRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O/c1-8-5-4-6-10(12(13)14)11(8)15(3)9(2)7-16/h4-6,9,16H,7H2,1-3H3,(H3,13,14).
What are the key properties of 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide?
2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide has a molecular weight of 221.30 g/mol, XLogP of 1.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzenecarboximidamide is sourced from PubChem (CID 107110403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).