1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine

C20H17N3O — CID 87747346

IUPAC1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine
SMILESCOc1cccc(Nc2cccc3nc4ccccc4cc23)c1N
InChIInChI=1S/C20H17N3O/c1-24-19-11-5-10-18(20(19)21)23-17-9-4-8-16-14(17)12-13-6-2-3-7-15(13)22-16/h2-12,23H,21H2,1H3
InChIKeyRPHWADGQANGWOC-UHFFFAOYSA-N
MW315.38 g/mol
LogP4.72
Rot. Bonds3

About 1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine

1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine (PubChem CID 87747346) has the molecular formula C20H17N3O and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine
PubChem CID87747346
Molecular FormulaC20H17N3O
Molecular Weight315.38 g/mol
Exact Mass315.14
IUPAC Name1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine
SMILESCOc1cccc(Nc2cccc3nc4ccccc4cc23)c1N
InChIInChI=1S/C20H17N3O/c1-24-19-11-5-10-18(20(19)21)23-17-9-4-8-16-14(17)12-13-6-2-3-7-15(13)22-16/h2-12,23H,21H2,1H3
InChIKeyRPHWADGQANGWOC-UHFFFAOYSA-N
XLogP4.72
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine?
The IUPAC name of 1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine (CID 87747346) is 1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine.
What is the SMILES notation for 1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine?
The canonical SMILES for 1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine is COc1cccc(Nc2cccc3nc4ccccc4cc23)c1N.
What is the InChIKey of 1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine?
The InChIKey is RPHWADGQANGWOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O/c1-24-19-11-5-10-18(20(19)21)23-17-9-4-8-16-14(17)12-13-6-2-3-7-15(13)22-16/h2-12,23H,21H2,1H3.
What are the key properties of 1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine?
1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine has a molecular weight of 315.38 g/mol, XLogP of 4.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-acridin-1-yl-3-methoxybenzene-1,2-diamine is sourced from PubChem (CID 87747346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).