4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol

C23H25N3O2 — CID 143001009

IUPAC4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol
SMILESCC(C)CC(O)Nc1nc2c(nc1-c1ccc(O)cc1)-c1ccccc1CC2
InChIInChI=1S/C23H25N3O2/c1-14(2)13-20(28)25-23-21(16-7-10-17(27)11-8-16)26-22-18-6-4-3-5-15(18)9-12-19(22)24-23/h3-8,10-11,14,20,27-28H,9,12-13H2,1-2H3,(H,24,25)
InChIKeyMNHGDNOBIWPXLG-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.39
Rot. Bonds5

About 4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol

4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol (PubChem CID 143001009) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol.

Molecular Properties

Compound Name4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol
PubChem CID143001009
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol
SMILESCC(C)CC(O)Nc1nc2c(nc1-c1ccc(O)cc1)-c1ccccc1CC2
InChIInChI=1S/C23H25N3O2/c1-14(2)13-20(28)25-23-21(16-7-10-17(27)11-8-16)26-22-18-6-4-3-5-15(18)9-12-19(22)24-23/h3-8,10-11,14,20,27-28H,9,12-13H2,1-2H3,(H,24,25)
InChIKeyMNHGDNOBIWPXLG-UHFFFAOYSA-N
XLogP4.39
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol?
The IUPAC name of 4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol (CID 143001009) is 4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol.
What is the SMILES notation for 4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol?
The canonical SMILES for 4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol is CC(C)CC(O)Nc1nc2c(nc1-c1ccc(O)cc1)-c1ccccc1CC2.
What is the InChIKey of 4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol?
The InChIKey is MNHGDNOBIWPXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-14(2)13-20(28)25-23-21(16-7-10-17(27)11-8-16)26-22-18-6-4-3-5-15(18)9-12-19(22)24-23/h3-8,10-11,14,20,27-28H,9,12-13H2,1-2H3,(H,24,25).
What are the key properties of 4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol?
4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol has a molecular weight of 375.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1-hydroxy-3-methylbutyl)amino]-5,6-dihydrobenzo[h]quinoxalin-2-yl]phenol is sourced from PubChem (CID 143001009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).