4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione

C19H17NO3 — CID 3111378

IUPAC4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione
SMILESO=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C19H17NO3/c21-11-10-20(13-14-6-2-1-3-7-14)17-12-18(22)19(23)16-9-5-4-8-15(16)17/h1-9,12,21H,10-11,13H2
InChIKeyHCOLIVYGXAABOJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.29
Rot. Bonds5

About 4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione

4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione (PubChem CID 3111378) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione.

Molecular Properties

Compound Name4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione
PubChem CID3111378
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione
SMILESO=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O
InChIInChI=1S/C19H17NO3/c21-11-10-20(13-14-6-2-1-3-7-14)17-12-18(22)19(23)16-9-5-4-8-15(16)17/h1-9,12,21H,10-11,13H2
InChIKeyHCOLIVYGXAABOJ-UHFFFAOYSA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione?
The IUPAC name of 4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione (CID 3111378) is 4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione.
What is the SMILES notation for 4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione?
The canonical SMILES for 4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione is O=C1C=C(N(CCO)Cc2ccccc2)c2ccccc2C1=O.
What is the InChIKey of 4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione?
The InChIKey is HCOLIVYGXAABOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c21-11-10-20(13-14-6-2-1-3-7-14)17-12-18(22)19(23)16-9-5-4-8-15(16)17/h1-9,12,21H,10-11,13H2.
What are the key properties of 4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione?
4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione has a molecular weight of 307.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(2-hydroxyethyl)amino]naphthalene-1,2-dione is sourced from PubChem (CID 3111378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).