2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione

C17H20N2O3 — CID 158345188

IUPAC2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCO)C1=CC(=O)C(Cc2ccc(N)cc2)=CC1=O
InChIInChI=1S/C17H20N2O3/c1-2-19(7-8-20)15-11-16(21)13(10-17(15)22)9-12-3-5-14(18)6-4-12/h3-6,10-11,20H,2,7-9,18H2,1H3
InChIKeyFIADHYDZMPQDAB-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.09
Rot. Bonds6

About 2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione

2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione (PubChem CID 158345188) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione
PubChem CID158345188
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione
SMILESCCN(CCO)C1=CC(=O)C(Cc2ccc(N)cc2)=CC1=O
InChIInChI=1S/C17H20N2O3/c1-2-19(7-8-20)15-11-16(21)13(10-17(15)22)9-12-3-5-14(18)6-4-12/h3-6,10-11,20H,2,7-9,18H2,1H3
InChIKeyFIADHYDZMPQDAB-UHFFFAOYSA-N
XLogP1.09
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-N-ethylanilino)ethanol;hydrate
CID 68828787
2-(4-amino-N-ethylanilino)ethanol;methanesulfonamide;dihydrochloride
CID 70452511
2-[(4-aminophenyl)methyl-methylamino]ethanol
CID 23507043
2-[4-amino-N-(2-hydroxyethyl)anilino]ethanol
CID 67612353
2-[4-(aminomethyl)-N-ethylanilino]ethanol
CID 43275884
5-amino-2-[ethyl(2-hydroxyethyl)amino]benzamide
CID 55136103
5-amino-2-[ethyl(2-hydroxyethyl)amino]benzoic acid
CID 60989168
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[(4-ethylphenyl)methyl]aniline
CID 39242922
6-(4-aminophenyl)imino-4-[(4-aminophenyl)methyl]-2-ethyl-3-hydroxycyclohexa-2,4-dien-1-one;methane
CID 161312064
1-(4-aminophenyl)-N-butyl-N-(2-hydroxyethyl)methanesulfonamide
CID 61111090
2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride
CID 70637275

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione (CID 158345188) is 2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione is CCN(CCO)C1=CC(=O)C(Cc2ccc(N)cc2)=CC1=O.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is FIADHYDZMPQDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-2-19(7-8-20)15-11-16(21)13(10-17(15)22)9-12-3-5-14(18)6-4-12/h3-6,10-11,20H,2,7-9,18H2,1H3.
What are the key properties of 2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione?
2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 300.36 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-5-[ethyl(2-hydroxyethyl)amino]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 158345188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).