2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide

C16H18ClN3O — CID 77031145

IUPAC2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCC(NCc1ccccc1C(N)=NO)c1ccccc1Cl
InChIInChI=1S/C16H18ClN3O/c1-11(13-7-4-5-9-15(13)17)19-10-12-6-2-3-8-14(12)16(18)20-21/h2-9,11,19,21H,10H2,1H3,(H2,18,20)
InChIKeyIATTWJAIKFHFMB-UHFFFAOYSA-N
MW303.79 g/mol
LogP3.29
Rot. Bonds5

About 2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide

2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77031145) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77031145
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESCC(NCc1ccccc1C(N)=NO)c1ccccc1Cl
InChIInChI=1S/C16H18ClN3O/c1-11(13-7-4-5-9-15(13)17)19-10-12-6-2-3-8-14(12)16(18)20-21/h2-9,11,19,21H,10H2,1H3,(H2,18,20)
InChIKeyIATTWJAIKFHFMB-UHFFFAOYSA-N
XLogP3.29
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.29
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114417441
2-chloro-6-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103924012
N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide
CID 81368091
2-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031931
2-[(2-chloroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77026856
3-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-N'-hydroxypropanimidamide
CID 81378564
(1R)-1-(2-chlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 28520409
2-[(hexan-3-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028016
2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide
CID 107116649
(1R)-1-(2-chlorophenyl)-N-[(2-propan-2-yloxyphenyl)methyl]ethanamine
CID 81375155
(1S)-1-(2-chlorophenyl)-N-[(2,3-difluorophenyl)methyl]ethanamine
CID 81377742
4-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]benzene-1,3-diol
CID 28649171

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide (CID 77031145) is 2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide is CC(NCc1ccccc1C(N)=NO)c1ccccc1Cl.
What is the InChIKey of 2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is IATTWJAIKFHFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O/c1-11(13-7-4-5-9-15(13)17)19-10-12-6-2-3-8-14(12)16(18)20-21/h2-9,11,19,21H,10H2,1H3,(H2,18,20).
What are the key properties of 2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide?
2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 303.79 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77031145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).