N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine

C16H19N3O — CID 20529301

IUPACN-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine
SMILESCCOC1=C(N(C)Cc2ccccc2)C=CC(=[N+]=[N-])C1
InChIInChI=1S/C16H19N3O/c1-3-20-16-11-14(18-17)9-10-15(16)19(2)12-13-7-5-4-6-8-13/h4-10H,3,11-12H2,1-2H3
InChIKeyWZTZDYSXYHWEBJ-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.00
Rot. Bonds5

About N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine

N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine (PubChem CID 20529301) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound NameN-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine
PubChem CID20529301
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC NameN-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine
SMILESCCOC1=C(N(C)Cc2ccccc2)C=CC(=[N+]=[N-])C1
InChIInChI=1S/C16H19N3O/c1-3-20-16-11-14(18-17)9-10-15(16)19(2)12-13-7-5-4-6-8-13/h4-10H,3,11-12H2,1-2H3
InChIKeyWZTZDYSXYHWEBJ-UHFFFAOYSA-N
XLogP3.00
TPSA48.87 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine?
The IUPAC name of N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine (CID 20529301) is N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine is CCOC1=C(N(C)Cc2ccccc2)C=CC(=[N+]=[N-])C1.
What is the InChIKey of N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine?
The InChIKey is WZTZDYSXYHWEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-3-20-16-11-14(18-17)9-10-15(16)19(2)12-13-7-5-4-6-8-13/h4-10H,3,11-12H2,1-2H3.
What are the key properties of N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine?
N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine has a molecular weight of 269.35 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-diazo-2-ethoxy-N-methylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 20529301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).