N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide

C30H30N6O3 — CID 70520996

IUPACN-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccc(N)c(O)c2)cc1N.C=CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1N
InChIInChI=1S/C15H15N3O2.C15H15N3O/c1-2-15(20)18-13-6-4-9(7-12(13)17)10-3-5-11(16)14(19)8-10;1-2-15(19)18-14-8-5-11(9-13(14)17)10-3-6-12(16)7-4-10/h2-8,19H,1,16-17H2,(H,18,20);2-9H,1,16-17H2,(H,18,19)
InChIKeyADIFMKASDRLDJW-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.99
Rot. Bonds6

About N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide

N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide (PubChem CID 70520996) has the molecular formula C30H30N6O3 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide
PubChem CID70520996
Molecular FormulaC30H30N6O3
Molecular Weight522.61 g/mol
Exact Mass522.24
IUPAC NameN-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccc(N)c(O)c2)cc1N.C=CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1N
InChIInChI=1S/C15H15N3O2.C15H15N3O/c1-2-15(20)18-13-6-4-9(7-12(13)17)10-3-5-11(16)14(19)8-10;1-2-15(19)18-14-8-5-11(9-13(14)17)10-3-6-12(16)7-4-10/h2-8,19H,1,16-17H2,(H,18,20);2-9H,1,16-17H2,(H,18,19)
InChIKeyADIFMKASDRLDJW-UHFFFAOYSA-N
XLogP4.99
TPSA182.51 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 54.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide (CID 70520996) is N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2ccc(N)c(O)c2)cc1N.C=CC(=O)Nc1ccc(-c2ccc(N)cc2)cc1N.
What is the InChIKey of N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide?
The InChIKey is ADIFMKASDRLDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2.C15H15N3O/c1-2-15(20)18-13-6-4-9(7-12(13)17)10-3-5-11(16)14(19)8-10;1-2-15(19)18-14-8-5-11(9-13(14)17)10-3-6-12(16)7-4-10/h2-8,19H,1,16-17H2,(H,18,20);2-9H,1,16-17H2,(H,18,19).
What are the key properties of N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide?
N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide has a molecular weight of 522.61 g/mol, XLogP of 4.99, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-(4-amino-3-hydroxyphenyl)phenyl]prop-2-enamide;N-[2-amino-4-(4-aminophenyl)phenyl]prop-2-enamide is sourced from PubChem (CID 70520996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).