N-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine

C20H19N3O2 — CID 23644773

IUPACN-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine
SMILESO=[N+]([O-])c1ccc2nc3c(c(NCc4ccccc4)c2c1)CCCC3
InChIInChI=1S/C20H19N3O2/c24-23(25)15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)22-19)21-13-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,21,22)
InChIKeySIWYMMBMGFYGRC-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.63
Rot. Bonds4

About N-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine

N-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine (PubChem CID 23644773) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is N-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine.

Molecular Properties

Compound NameN-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine
PubChem CID23644773
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC NameN-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine
SMILESO=[N+]([O-])c1ccc2nc3c(c(NCc4ccccc4)c2c1)CCCC3
InChIInChI=1S/C20H19N3O2/c24-23(25)15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)22-19)21-13-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,21,22)
InChIKeySIWYMMBMGFYGRC-UHFFFAOYSA-N
XLogP4.63
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine?
The IUPAC name of N-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine (CID 23644773) is N-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine.
What is the SMILES notation for N-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine?
The canonical SMILES for N-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine is O=[N+]([O-])c1ccc2nc3c(c(NCc4ccccc4)c2c1)CCCC3.
What is the InChIKey of N-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine?
The InChIKey is SIWYMMBMGFYGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c24-23(25)15-10-11-19-17(12-15)20(16-8-4-5-9-18(16)22-19)21-13-14-6-2-1-3-7-14/h1-3,6-7,10-12H,4-5,8-9,13H2,(H,21,22).
What are the key properties of N-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine?
N-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine has a molecular weight of 333.39 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-nitro-1,2,3,4-tetrahydroacridin-9-amine is sourced from PubChem (CID 23644773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).