3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide

C16H18ClN3O — CID 76903702

IUPAC3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1cccc(Cl)c1)Cc1cccc(C(N)=NO)c1
InChIInChI=1S/C16H18ClN3O/c1-20(11-13-5-3-7-15(17)9-13)10-12-4-2-6-14(8-12)16(18)19-21/h2-9,21H,10-11H2,1H3,(H2,18,19)
InChIKeyPIGYCKVQZTWLLF-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.07
Rot. Bonds5

About 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide

3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 76903702) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID76903702
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1cccc(Cl)c1)Cc1cccc(C(N)=NO)c1
InChIInChI=1S/C16H18ClN3O/c1-20(11-13-5-3-7-15(17)9-13)10-12-4-2-6-14(8-12)16(18)19-21/h2-9,21H,10-11H2,1H3,(H2,18,19)
InChIKeyPIGYCKVQZTWLLF-UHFFFAOYSA-N
XLogP3.07
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-3-[[2-methoxyethyl(methyl)amino]methyl]benzenecarboximidamide
CID 55135155
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76910058
3-[[(5-bromo-2-pyridinyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 104797610
N'-hydroxy-3-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]benzenecarboximidamide
CID 77009557
3-[[ethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 55142319
3-[[(5-chloro-3-fluoro-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 79713240
N'-hydroxy-3-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572156
1,1-diethyl-3-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylurea
CID 79161393
N'-hydroxy-3-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]benzenecarboximidamide
CID 103002972
N'-hydroxy-3-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarboximidamide
CID 61424625
3-[[(5,6-dimethyl-1,2,4-triazin-3-yl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 114786461
5-[(3-chlorophenyl)methyl-methylamino]-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063573

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide (CID 76903702) is 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide is CN(Cc1cccc(Cl)c1)Cc1cccc(C(N)=NO)c1.
What is the InChIKey of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is PIGYCKVQZTWLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-20(11-13-5-3-7-15(17)9-13)10-12-4-2-6-14(8-12)16(18)19-21/h2-9,21H,10-11H2,1H3,(H2,18,19).
What are the key properties of 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 303.79 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-chlorophenyl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76903702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).