3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide

C13H20ClN3O — CID 102668007

IUPAC3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)C(C)(C)CO)c(Cl)c1
InChIInChI=1S/C13H20ClN3O/c1-13(2,8-18)17(3)7-10-5-4-9(12(15)16)6-11(10)14/h4-6,18H,7-8H2,1-3H3,(H3,15,16)
InChIKeyHEXGCNSJBIHBEG-UHFFFAOYSA-N
MW269.78 g/mol
LogP1.83
Rot. Bonds5

About 3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide

3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide (PubChem CID 102668007) has the molecular formula C13H20ClN3O and a molecular weight of 269.78 g/mol. Its IUPAC name is 3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide
PubChem CID102668007
Molecular FormulaC13H20ClN3O
Molecular Weight269.78 g/mol
Exact Mass269.13
IUPAC Name3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)C(C)(C)CO)c(Cl)c1
InChIInChI=1S/C13H20ClN3O/c1-13(2,8-18)17(3)7-10-5-4-9(12(15)16)6-11(10)14/h4-6,18H,7-8H2,1-3H3,(H3,15,16)
InChIKeyHEXGCNSJBIHBEG-UHFFFAOYSA-N
XLogP1.83
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.78
LogP ≤ 51.83
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-chloro-4-[[ethyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667744
3-chloro-4-(hydroxymethyl)benzenecarboximidamide
CID 102668142
4-[[butyl(methyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667717
3-chloro-4-[[cyclopentyl(methyl)amino]methyl]benzenecarboximidamide
CID 102667749
4-[[butyl(ethyl)amino]methyl]-3-chlorobenzenecarboximidamide
CID 102667719
3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 102667847
3-chloro-4-[(4-methoxy-N-methylanilino)methyl]benzenecarboximidamide
CID 102667882
2-[(2-chloro-4-methoxyphenyl)methyl-methylamino]-2-methylpropan-1-ol
CID 115133466
3-chloro-4-[[2-methoxyethyl(2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 102667838
4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide
CID 61417008
4-[[methyl(2-methylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 63981703
3-chloro-4-(propylsulfanylmethyl)benzenecarboximidamide
CID 102668541

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide (CID 102668007) is 3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)C(C)(C)CO)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide?
The InChIKey is HEXGCNSJBIHBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O/c1-13(2,8-18)17(3)7-10-5-4-9(12(15)16)6-11(10)14/h4-6,18H,7-8H2,1-3H3,(H3,15,16).
What are the key properties of 3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide?
3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide has a molecular weight of 269.78 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[[(1-hydroxy-2-methylpropan-2-yl)-methylamino]methyl]benzenecarboximidamide is sourced from PubChem (CID 102668007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).