(3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone

C19H19N3O3 — CID 175009893

IUPAC(3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone
SMILESNc1cccc(C(=O)c2ccccc2C2=CC(O)(O)C(N)(N)C=C2)c1
InChIInChI=1S/C19H19N3O3/c20-14-5-3-4-12(10-14)17(23)16-7-2-1-6-15(16)13-8-9-18(21,22)19(24,25)11-13/h1-11,24-25H,20-22H2
InChIKeyUBRWWTJNHYPFSU-UHFFFAOYSA-N
MW337.38 g/mol
LogP0.75
Rot. Bonds3

About (3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone

(3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone (PubChem CID 175009893) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is (3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone.

Molecular Properties

Compound Name(3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone
PubChem CID175009893
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name(3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone
SMILESNc1cccc(C(=O)c2ccccc2C2=CC(O)(O)C(N)(N)C=C2)c1
InChIInChI=1S/C19H19N3O3/c20-14-5-3-4-12(10-14)17(23)16-7-2-1-6-15(16)13-8-9-18(21,22)19(24,25)11-13/h1-11,24-25H,20-22H2
InChIKeyUBRWWTJNHYPFSU-UHFFFAOYSA-N
XLogP0.75
TPSA135.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 50.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-aminophenyl)-(2-phenylphenyl)methanone
CID 159233114
(3-aminophenyl)-phenylmethanone
CID 17817
[3-(3-aminobenzoyl)phenyl]-(3-aminophenyl)methanone;hydrochloride
CID 19019928
(3-amino-2-chlorophenyl)-(3-aminophenyl)methanone
CID 86124935
(3-aminophenyl)-(2,3-dichlorophenyl)methanone
CID 116548558
(3-aminophenyl)-(4,5-diamino-2-aminooxyphenyl)methanone
CID 163893903
(3-aminophenyl)-(2,4-dibromophenyl)methanone
CID 141034944
(3-aminophenyl)-(4-aminophenyl)methanone;bis(4-aminophenyl)methanone
CID 160593593
(3-aminophenyl)-(4-aminophenyl)methanone;bis(3-aminophenyl)methanone
CID 69316817
1-(3-aminophenyl)-2-phenylethane-1,2-dione
CID 18944432
(3-amino-4,4-dihydroxycyclohexa-1,5-dien-1-yl)-(3-aminophenyl)methanone
CID 67828375
3-(3-aminobenzoyl)benzoic acid
CID 18974175

Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone?
The IUPAC name of (3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone (CID 175009893) is (3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone.
What is the SMILES notation for (3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone?
The canonical SMILES for (3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone is Nc1cccc(C(=O)c2ccccc2C2=CC(O)(O)C(N)(N)C=C2)c1.
What is the InChIKey of (3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone?
The InChIKey is UBRWWTJNHYPFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c20-14-5-3-4-12(10-14)17(23)16-7-2-1-6-15(16)13-8-9-18(21,22)19(24,25)11-13/h1-11,24-25H,20-22H2.
What are the key properties of (3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone?
(3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone has a molecular weight of 337.38 g/mol, XLogP of 0.75, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-[2-(4,4-diamino-3,3-dihydroxycyclohexa-1,5-dien-1-yl)phenyl]methanone is sourced from PubChem (CID 175009893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).