(E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium

C16H20N4O2 — CID 177444351

IUPAC(E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium
SMILES[O-]/[N+](=N/O)N(CCNCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H20N4O2/c21-18-20(22)19(14-16-9-5-2-6-10-16)12-11-17-13-15-7-3-1-4-8-15/h1-10,17,21H,11-14H2/b20-18+
InChIKeyBJXBCHGLHVCFQA-CZIZESTLSA-N
MW300.36 g/mol
LogP2.55
Rot. Bonds8

About (E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium

(E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium (PubChem CID 177444351) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium.

Molecular Properties

Compound Name(E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium
PubChem CID177444351
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium
SMILES[O-]/[N+](=N/O)N(CCNCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C16H20N4O2/c21-18-20(22)19(14-16-9-5-2-6-10-16)12-11-17-13-15-7-3-1-4-8-15/h1-10,17,21H,11-14H2/b20-18+
InChIKeyBJXBCHGLHVCFQA-CZIZESTLSA-N
XLogP2.55
TPSA73.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N'-benzyl-N-[2-[benzyl-[2-(benzylamino)ethyl]amino]ethyl]ethane-1,2-diamine
CID 69031173
potassium;N'-benzyl-N-(2-nitroethyl)ethane-1,2-diamine;hydride
CID 173189588
N-benzylpropan-1-amine;nitromethane
CID 90801656
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
N-benzyl-4-phenylbutan-1-amine;formaldehyde;2-nitroethylbenzene
CID 123491626
N-benzyl-N',N'-bis(2-methylpropyl)ethane-1,2-diamine
CID 62561843
N-benzyl-N'-ethyl-N'-propylethane-1,2-diamine
CID 62573632
N-benzyl-1-phenylmethanamine;hydrate
CID 173452781
N,N'-dibenzylhexane-1,6-diamine;dihydrobromide
CID 131880779
benzyl-[2-(benzylamino)ethyl]azanium
CID 3553946
N'-[2-(benzylamino)ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63726698
N,N'-diamino-3-(benzylamino)propanimidamide
CID 156850066

Frequently Asked Questions

What is the IUPAC name of (E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium?
The IUPAC name of (E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium (CID 177444351) is (E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium.
What is the SMILES notation for (E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium?
The canonical SMILES for (E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium is [O-]/[N+](=N/O)N(CCNCc1ccccc1)Cc1ccccc1.
What is the InChIKey of (E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium?
The InChIKey is BJXBCHGLHVCFQA-CZIZESTLSA-N. The full InChI is InChI=1S/C16H20N4O2/c21-18-20(22)19(14-16-9-5-2-6-10-16)12-11-17-13-15-7-3-1-4-8-15/h1-10,17,21H,11-14H2/b20-18+.
What are the key properties of (E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium?
(E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium has a molecular weight of 300.36 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[benzyl-[2-(benzylamino)ethyl]amino]-hydroxyimino-oxidoazanium is sourced from PubChem (CID 177444351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).