4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide

C13H21N3O2 — CID 81279443

IUPAC4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC(O)COC)cc1C
InChIInChI=1S/C13H21N3O2/c1-9-6-10(4-5-12(9)13(14)15)16(2)7-11(17)8-18-3/h4-6,11,17H,7-8H2,1-3H3,(H3,14,15)
InChIKeyVUWUDSVQSYJRTQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.72
Rot. Bonds6

About 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide

4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide (PubChem CID 81279443) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide.

Molecular Properties

Compound Name4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide
PubChem CID81279443
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CC(O)COC)cc1C
InChIInChI=1S/C13H21N3O2/c1-9-6-10(4-5-12(9)13(14)15)16(2)7-11(17)8-18-3/h4-6,11,17H,7-8H2,1-3H3,(H3,14,15)
InChIKeyVUWUDSVQSYJRTQ-UHFFFAOYSA-N
XLogP0.72
TPSA82.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.72
H-Bond Donors ≤ 53
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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Related Compounds

2-[(2-hydroxy-3-methoxypropyl)-methylamino]-4-methylbenzenecarboximidamide
CID 55056725
4-[3-methoxypropyl(methyl)amino]-2-methylbenzenecarboximidamide
CID 81279372
5-[(2-hydroxy-3-methoxypropyl)-methylamino]pyridine-2-carboximidamide
CID 113321215
4-[(4-methoxyphenyl)methyl-methylamino]-2-methylbenzenecarboximidamide
CID 81270232
2-chloro-4-[(2-hydroxy-3-methoxypropyl)-methylamino]benzenecarbothioamide
CID 62948804
2-methyl-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 81278369
2-methyl-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
CID 81278791
2-methyl-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 81279169
1-(4-amino-3-methoxy-N-methylanilino)-3-methoxypropan-2-ol
CID 63676060
4-(2-methoxyethoxy)-2-methylbenzenecarboximidamide
CID 81276554
4-[cyclopropyl(2-methylpropyl)amino]-2-methylbenzenecarboximidamide
CID 81279187
2-methyl-4-[methyl(1-thiophen-2-ylpropan-2-yl)amino]benzenecarboximidamide
CID 81275974

Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide?
The IUPAC name of 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide (CID 81279443) is 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide.
What is the SMILES notation for 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide?
The canonical SMILES for 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CC(O)COC)cc1C.
What is the InChIKey of 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide?
The InChIKey is VUWUDSVQSYJRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-6-10(4-5-12(9)13(14)15)16(2)7-11(17)8-18-3/h4-6,11,17H,7-8H2,1-3H3,(H3,14,15).
What are the key properties of 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide?
4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide has a molecular weight of 251.33 g/mol, XLogP of 0.72, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-3-methoxypropyl)-methylamino]-2-methylbenzenecarboximidamide is sourced from PubChem (CID 81279443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).