4-(benzylamino)-2,5-diethoxybenzenediazonium chloride

C17H20ClN3O2 — CID 21441178

IUPAC4-(benzylamino)-2,5-diethoxybenzenediazonium chloride
SMILESCCOc1cc(NCc2ccccc2)c(OCC)cc1[N+]#N.[Cl-]
InChIInChI=1S/C17H20N3O2.ClH/c1-3-21-16-11-15(20-18)17(22-4-2)10-14(16)19-12-13-8-6-5-7-9-13;/h5-11,19H,3-4,12H2,1-2H3;1H/q+1;/p-1
InChIKeyOIYXNDDZFHLAIE-UHFFFAOYSA-M
MW333.82 g/mol
LogP1.58
Rot. Bonds7

About 4-(benzylamino)-2,5-diethoxybenzenediazonium chloride

4-(benzylamino)-2,5-diethoxybenzenediazonium chloride (PubChem CID 21441178) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-(benzylamino)-2,5-diethoxybenzenediazonium chloride.

Molecular Properties

Compound Name4-(benzylamino)-2,5-diethoxybenzenediazonium chloride
PubChem CID21441178
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name4-(benzylamino)-2,5-diethoxybenzenediazonium chloride
SMILESCCOc1cc(NCc2ccccc2)c(OCC)cc1[N+]#N.[Cl-]
InChIInChI=1S/C17H20N3O2.ClH/c1-3-21-16-11-15(20-18)17(22-4-2)10-14(16)19-12-13-8-6-5-7-9-13;/h5-11,19H,3-4,12H2,1-2H3;1H/q+1;/p-1
InChIKeyOIYXNDDZFHLAIE-UHFFFAOYSA-M
XLogP1.58
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-4-[4-(benzylamino)-3-ethoxyphenyl]-2-ethoxyaniline
CID 71722373
4-benzamido-2,5-diethoxybenzenediazonium;dichlorozinc;chloride
CID 133108940
5-ethoxy-3-[(4-methylphenyl)methylamino]-2-phenoxybenzenediazonium
CID 21292593
4-[(4-diazonio-2,5-diethoxyphenyl)-phenylmethyl]-2,5-diethoxybenzenediazonium
CID 3343157
3-[(2-ethoxyanilino)methyl]benzoic acid
CID 82096099
4-(dibenzoylamino)-2,5-diethoxybenzenediazonium
CID 21118135
2,5-diethoxy-4-phenoxybenzenediazonium;hydrogen sulfate
CID 86032613
2-N-benzyl-4,5-dimethoxybenzene-1,2-diamine
CID 13230181
N-benzyl-3-bromo-5-chloro-2-ethoxyaniline
CID 43690745
N-benzyl-4,5-dimethoxy-2-methylaniline
CID 43230212
4-(benzylamino)-2,5-dichlorobenzenediazonium tetrafluoroborate
CID 21402812
2-ethoxy-N-[[4-(2-methylpropoxy)phenyl]methyl]aniline
CID 54798124

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-2,5-diethoxybenzenediazonium chloride?
The IUPAC name of 4-(benzylamino)-2,5-diethoxybenzenediazonium chloride (CID 21441178) is 4-(benzylamino)-2,5-diethoxybenzenediazonium chloride.
What is the SMILES notation for 4-(benzylamino)-2,5-diethoxybenzenediazonium chloride?
The canonical SMILES for 4-(benzylamino)-2,5-diethoxybenzenediazonium chloride is CCOc1cc(NCc2ccccc2)c(OCC)cc1[N+]#N.[Cl-].
What is the InChIKey of 4-(benzylamino)-2,5-diethoxybenzenediazonium chloride?
The InChIKey is OIYXNDDZFHLAIE-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H20N3O2.ClH/c1-3-21-16-11-15(20-18)17(22-4-2)10-14(16)19-12-13-8-6-5-7-9-13;/h5-11,19H,3-4,12H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 4-(benzylamino)-2,5-diethoxybenzenediazonium chloride?
4-(benzylamino)-2,5-diethoxybenzenediazonium chloride has a molecular weight of 333.82 g/mol, XLogP of 1.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2,5-diethoxybenzenediazonium chloride is sourced from PubChem (CID 21441178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).