4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide

C11H16ClN3O — CID 104552195

IUPAC4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N(C)C(C)CO
InChIInChI=1S/C11H16ClN3O/c1-7(6-16)15(2)10-5-8(12)3-4-9(10)11(13)14/h3-5,7,16H,6H2,1-2H3,(H3,13,14)
InChIKeyWBQKLCNXTQPEOB-UHFFFAOYSA-N
MW241.72 g/mol
LogP1.44
Rot. Bonds4

About 4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide

4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide (PubChem CID 104552195) has the molecular formula C11H16ClN3O and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
PubChem CID104552195
Molecular FormulaC11H16ClN3O
Molecular Weight241.72 g/mol
Exact Mass241.10
IUPAC Name4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(Cl)cc1N(C)C(C)CO
InChIInChI=1S/C11H16ClN3O/c1-7(6-16)15(2)10-5-8(12)3-4-9(10)11(13)14/h3-5,7,16H,6H2,1-2H3,(H3,13,14)
InChIKeyWBQKLCNXTQPEOB-UHFFFAOYSA-N
XLogP1.44
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 51.44
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

2-[1-hydroxypropan-2-yl(methyl)amino]-4-methylbenzenecarboximidamide
CID 104552211
2-[butan-2-yl(methyl)amino]-5-chlorobenzenecarboximidamide
CID 62493913
4-chloro-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 63094375
2-[butan-2-yl(2-methoxyethyl)amino]-4-chlorobenzenecarboximidamide
CID 55180801
2-chloro-6-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide
CID 104552204
4-chloro-2-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107200134
4-chloro-2-[cyclopropyl(ethyl)amino]benzenecarboximidamide
CID 63093350
4-chloro-2-[methyl(pentan-2-yl)amino]benzenecarbothioamide
CID 55180605
2-[5-chloro-2-(hydroxymethyl)-N-methylanilino]propan-1-ol
CID 114845855
2-[bis(2-ethoxyethyl)amino]-4-chlorobenzenecarboximidamide
CID 82939011
2-[methyl(pentan-2-yl)amino]benzenecarboximidamide
CID 43572161
5-chloro-2-[1-(4-chlorophenyl)ethyl-methylamino]benzenecarboximidamide
CID 62978649

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
The IUPAC name of 4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide (CID 104552195) is 4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
The canonical SMILES for 4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(Cl)cc1N(C)C(C)CO.
What is the InChIKey of 4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
The InChIKey is WBQKLCNXTQPEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O/c1-7(6-16)15(2)10-5-8(12)3-4-9(10)11(13)14/h3-5,7,16H,6H2,1-2H3,(H3,13,14).
What are the key properties of 4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide?
4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide has a molecular weight of 241.72 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[1-hydroxypropan-2-yl(methyl)amino]benzenecarboximidamide is sourced from PubChem (CID 104552195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).