N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide

C17H21N3O — CID 81368091

IUPACN'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide
SMILESCc1cccc([C@@H](C)NCc2ccccc2/C(N)=N/O)c1
InChIInChI=1S/C17H21N3O/c1-12-6-5-8-14(10-12)13(2)19-11-15-7-3-4-9-16(15)17(18)20-21/h3-10,13,19,21H,11H2,1-2H3,(H2,18,20)/t13-/m1/s1
InChIKeyPPOULXVCYSBBNQ-CYBMUJFWSA-N
MW283.38 g/mol
LogP2.94
Rot. Bonds5

About N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide

N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide (PubChem CID 81368091) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide
PubChem CID81368091
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC NameN'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide
SMILESCc1cccc([C@@H](C)NCc2ccccc2/C(N)=N/O)c1
InChIInChI=1S/C17H21N3O/c1-12-6-5-8-14(10-12)13(2)19-11-15-7-3-4-9-16(15)17(18)20-21/h3-10,13,19,21H,11H2,1-2H3,(H2,18,20)/t13-/m1/s1
InChIKeyPPOULXVCYSBBNQ-CYBMUJFWSA-N
XLogP2.94
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.94
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-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide
CID 107116649
2-[[1-(2-chlorophenyl)ethylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77031145
(1S)-N-[(2-bromophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363977
N'-hydroxy-3-methyl-4-[[[(1S)-1-phenylethyl]amino]methyl]benzenecarboximidamide
CID 104930166
3-methyl-4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzamide
CID 104930103
2-[(but-3-yn-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 114417441
N-[2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenyl]acetamide
CID 81369235
4-methyl-2-[[[(1S)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 81360761
2-chloro-6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 103940649
2-fluoro-N'-hydroxy-3-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]benzenecarboximidamide
CID 107117305
(1R)-N-[(2,4-dichlorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363606
2-[[[(1R)-1-(4-methylphenyl)ethyl]amino]methyl]benzamide
CID 81356256

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide (CID 81368091) is N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide is Cc1cccc([C@@H](C)NCc2ccccc2/C(N)=N/O)c1.
What is the InChIKey of N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide?
The InChIKey is PPOULXVCYSBBNQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H21N3O/c1-12-6-5-8-14(10-12)13(2)19-11-15-7-3-4-9-16(15)17(18)20-21/h3-10,13,19,21H,11H2,1-2H3,(H2,18,20)/t13-/m1/s1.
What are the key properties of N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide?
N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide has a molecular weight of 283.38 g/mol, XLogP of 2.94, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 81368091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).