(2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide

C12H18N4O2 — CID 177482510

IUPAC(2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide
SMILESO/N=C/C(=N/CCCNCc1ccccc1)NO
InChIInChI=1S/C12H18N4O2/c17-15-10-12(16-18)14-8-4-7-13-9-11-5-2-1-3-6-11/h1-3,5-6,10,13,17-18H,4,7-9H2,(H,14,16)/b15-10+
InChIKeyKUTSORJIFIVFRK-XNTDXEJSSA-N
MW250.30 g/mol
LogP1.00
Rot. Bonds7

About (2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide

(2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide (PubChem CID 177482510) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide.

Molecular Properties

Compound Name(2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide
PubChem CID177482510
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name(2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide
SMILESO/N=C/C(=N/CCCNCc1ccccc1)NO
InChIInChI=1S/C12H18N4O2/c17-15-10-12(16-18)14-8-4-7-13-9-11-5-2-1-3-6-11/h1-3,5-6,10,13,17-18H,4,7-9H2,(H,14,16)/b15-10+
InChIKeyKUTSORJIFIVFRK-XNTDXEJSSA-N
XLogP1.00
TPSA89.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
N-benzyl-13-[2-[3-(benzylamino)propyl]hydrazinyl]tridecan-1-amine
CID 57123635
N,N'-bis[5-(benzylamino)pentyl]hexane-1,6-diamine;tetrahydrochloride
CID 72715173
5-[4-(benzylamino)butylamino]pentan-1-ol
CID 22006369
2-[4-[(4-phenylphenyl)methylamino]butyl]guanidine;dihydrochloride
CID 90665177
N-[2-(benzylamino)ethyl]-2,2-difluoroethanimidoyl chloride
CID 72942295
azane;N-benzylbutan-1-amine
CID 175388745
4-(benzylamino)butane-1-selenol
CID 175343698
N-benzyl-20-(2-silylhydrazinyl)icosan-1-amine
CID 123194590
N'-benzylethane-1,2-diamine;dihydrochloride
CID 161258578
N-benzyl-12-chlorododecan-1-amine
CID 175007443
N'-benzyldodecane-1,12-diamine
CID 10589617

Frequently Asked Questions

What is the IUPAC name of (2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide?
The IUPAC name of (2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide (CID 177482510) is (2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide.
What is the SMILES notation for (2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide?
The canonical SMILES for (2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide is O/N=C/C(=N/CCCNCc1ccccc1)NO.
What is the InChIKey of (2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide?
The InChIKey is KUTSORJIFIVFRK-XNTDXEJSSA-N. The full InChI is InChI=1S/C12H18N4O2/c17-15-10-12(16-18)14-8-4-7-13-9-11-5-2-1-3-6-11/h1-3,5-6,10,13,17-18H,4,7-9H2,(H,14,16)/b15-10+.
What are the key properties of (2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide?
(2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide has a molecular weight of 250.30 g/mol, XLogP of 1.00, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N'-[3-(benzylamino)propyl]-N-hydroxy-2-hydroxyiminoethanimidamide is sourced from PubChem (CID 177482510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).