2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol

C16H17N5O — CID 58988592

IUPAC2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol
SMILES[C-]#[N+]c1ccc(/N=N/c2ccc(N(CC)CCO)cc2)cn1
InChIInChI=1S/C16H17N5O/c1-3-21(10-11-22)15-7-4-13(5-8-15)19-20-14-6-9-16(17-2)18-12-14/h4-9,12,22H,3,10-11H2,1H3/b20-19+
InChIKeyGMBXVWZAXWPOBP-FMQUCBEESA-N
MW295.35 g/mol
LogP3.87
Rot. Bonds6

About 2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol

2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol (PubChem CID 58988592) has the molecular formula C16H17N5O and a molecular weight of 295.35 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol
PubChem CID58988592
Molecular FormulaC16H17N5O
Molecular Weight295.35 g/mol
Exact Mass295.14
IUPAC Name2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol
SMILES[C-]#[N+]c1ccc(/N=N/c2ccc(N(CC)CCO)cc2)cn1
InChIInChI=1S/C16H17N5O/c1-3-21(10-11-22)15-7-4-13(5-8-15)19-20-14-6-9-16(17-2)18-12-14/h4-9,12,22H,3,10-11H2,1H3/b20-19+
InChIKeyGMBXVWZAXWPOBP-FMQUCBEESA-N
XLogP3.87
TPSA65.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[N-ethyl-4-[[4-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]anilino]ethanol
CID 102049909
2-[N-ethyl-4-[[4-(2-methoxyethoxy)phenyl]diazenyl]anilino]ethanol
CID 21022593
ethyl 4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]benzoate
CID 71344599
2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol
CID 15507534
2-[N-ethyl-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)diazenyl]anilino]ethanol
CID 136678232
2-[N-(2-hydroxyethyl)-4-[(4-propan-2-ylphenyl)diazenyl]anilino]ethanol
CID 102397474
[4-[ethyl(2-hydroxyethyl)amino]phenyl]azanium
CID 143733505
N,N-diethyl-4-[[4-(methylideneamino)phenyl]diazenyl]aniline
CID 140607759
(N-ethyl-4-phenyldiazenylanilino)methanol
CID 59882366
1-[4-[[4-[[4-[bis(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenyl]ethanone
CID 134216748
1-(diaminomethylidene)-2-[4-[ethyl(2-hydroxyethyl)amino]phenyl]guanidine
CID 168605994
2-(4-amino-N-ethylanilino)ethanol;hydrate
CID 68828787

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol?
The IUPAC name of 2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol (CID 58988592) is 2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol?
The canonical SMILES for 2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol is [C-]#[N+]c1ccc(/N=N/c2ccc(N(CC)CCO)cc2)cn1.
What is the InChIKey of 2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol?
The InChIKey is GMBXVWZAXWPOBP-FMQUCBEESA-N. The full InChI is InChI=1S/C16H17N5O/c1-3-21(10-11-22)15-7-4-13(5-8-15)19-20-14-6-9-16(17-2)18-12-14/h4-9,12,22H,3,10-11H2,1H3/b20-19+.
What are the key properties of 2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol?
2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol has a molecular weight of 295.35 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(6-isocyano-3-pyridinyl)diazenyl]anilino]ethanol is sourced from PubChem (CID 58988592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).