N,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide

C15H14N4O — CID 145059290

IUPACN,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide
SMILESN/N=C(\NN)c1ccc(C#Cc2ccc(O)cc2)cc1
InChIInChI=1S/C15H14N4O/c16-18-15(19-17)13-7-3-11(4-8-13)1-2-12-5-9-14(20)10-6-12/h3-10,20H,16-17H2,(H,18,19)
InChIKeyFBDFWKAWVPNHBI-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.88
Rot. Bonds1

About N,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide

N,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide (PubChem CID 145059290) has the molecular formula C15H14N4O and a molecular weight of 266.30 g/mol. Its IUPAC name is N,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide.

Molecular Properties

Compound NameN,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide
PubChem CID145059290
Molecular FormulaC15H14N4O
Molecular Weight266.30 g/mol
Exact Mass266.12
IUPAC NameN,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide
SMILESN/N=C(\NN)c1ccc(C#Cc2ccc(O)cc2)cc1
InChIInChI=1S/C15H14N4O/c16-18-15(19-17)13-7-3-11(4-8-13)1-2-12-5-9-14(20)10-6-12/h3-10,20H,16-17H2,(H,18,19)
InChIKeyFBDFWKAWVPNHBI-UHFFFAOYSA-N
XLogP0.88
TPSA96.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71093897
N'-amino-4-hydroxybenzenecarboximidamide
CID 135693195
4-(2-chloroethynyl)phenol
CID 71424753
N,N'-diamino-4-[(4-propan-2-ylpyrazol-1-yl)methyl]benzenecarboximidamide
CID 170756515
4-[2-(2-aminophenyl)ethynyl]phenol
CID 130019366
4-(2-methylpropanehydrazonoyl)phenol
CID 169013461
4-[2-[4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenol
CID 11843653
4-[5-(4-hydroxyphenyl)-3,3-bis[2-(4-hydroxyphenyl)ethynyl]penta-1,4-diynyl]phenol
CID 157453096
benzene-1,4-diol;1,3-diaminourea
CID 19387491
disodium;benzene-1,4-diol;hydride
CID 173178650
4-but-3-en-1-ynylphenol
CID 71362981
4-(2-trimethylsilylethynyl)phenol
CID 10750210

Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide?
The IUPAC name of N,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide (CID 145059290) is N,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide.
What is the SMILES notation for N,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide?
The canonical SMILES for N,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide is N/N=C(\NN)c1ccc(C#Cc2ccc(O)cc2)cc1.
What is the InChIKey of N,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide?
The InChIKey is FBDFWKAWVPNHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O/c16-18-15(19-17)13-7-3-11(4-8-13)1-2-12-5-9-14(20)10-6-12/h3-10,20H,16-17H2,(H,18,19).
What are the key properties of N,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide?
N,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide has a molecular weight of 266.30 g/mol, XLogP of 0.88, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-[2-(4-hydroxyphenyl)ethynyl]benzenecarboximidamide is sourced from PubChem (CID 145059290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).