1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol

C18H20N2O4 — CID 111110367

IUPAC1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
SMILESO=[N+]([O-])c1ccc(O)c(CNCC2(O)CCCc3ccccc32)c1
InChIInChI=1S/C18H20N2O4/c21-17-8-7-15(20(23)24)10-14(17)11-19-12-18(22)9-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-8,10,19,21-22H,3,5,9,11-12H2
InChIKeyGRKIAHZEVQQQQP-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.61
Rot. Bonds5

About 1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol

1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol (PubChem CID 111110367) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol.

Molecular Properties

Compound Name1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
PubChem CID111110367
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol
SMILESO=[N+]([O-])c1ccc(O)c(CNCC2(O)CCCc3ccccc32)c1
InChIInChI=1S/C18H20N2O4/c21-17-8-7-15(20(23)24)10-14(17)11-19-12-18(22)9-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-8,10,19,21-22H,3,5,9,11-12H2
InChIKeyGRKIAHZEVQQQQP-UHFFFAOYSA-N
XLogP2.61
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol?
The IUPAC name of 1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol (CID 111110367) is 1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol.
What is the SMILES notation for 1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol?
The canonical SMILES for 1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol is O=[N+]([O-])c1ccc(O)c(CNCC2(O)CCCc3ccccc32)c1.
What is the InChIKey of 1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol?
The InChIKey is GRKIAHZEVQQQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c21-17-8-7-15(20(23)24)10-14(17)11-19-12-18(22)9-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-8,10,19,21-22H,3,5,9,11-12H2.
What are the key properties of 1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol?
1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol has a molecular weight of 328.37 g/mol, XLogP of 2.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2-hydroxy-5-nitrophenyl)methylamino]methyl]-3,4-dihydro-2H-naphthalen-1-ol is sourced from PubChem (CID 111110367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).