3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine

C23H30Cl2N4O2 — CID 175557663

IUPAC3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCN)CC1.ClCOc1ccc2c(OCCl)c3ccccc3nc2c1
InChIInChI=1S/C15H11Cl2NO2.C8H19N3/c16-8-19-10-5-6-12-14(7-10)18-13-4-2-1-3-11(13)15(12)20-9-17;1-10-5-7-11(8-6-10)4-2-3-9/h1-7H,8-9H2;2-9H2,1H3
InChIKeyHEIGRDMUOLYNEP-UHFFFAOYSA-N
MW465.43 g/mol
LogP4.12
Rot. Bonds7

About 3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine

3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 175557663) has the molecular formula C23H30Cl2N4O2 and a molecular weight of 465.43 g/mol. Its IUPAC name is 3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound Name3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID175557663
Molecular FormulaC23H30Cl2N4O2
Molecular Weight465.43 g/mol
Exact Mass464.17
IUPAC Name3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCN)CC1.ClCOc1ccc2c(OCCl)c3ccccc3nc2c1
InChIInChI=1S/C15H11Cl2NO2.C8H19N3/c16-8-19-10-5-6-12-14(7-10)18-13-4-2-1-3-11(13)15(12)20-9-17;1-10-5-7-11(8-6-10)4-2-3-9/h1-7H,8-9H2;2-9H2,1H3
InChIKeyHEIGRDMUOLYNEP-UHFFFAOYSA-N
XLogP4.12
TPSA63.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of 3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine (CID 175557663) is 3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for 3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for 3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine is CN1CCN(CCCN)CC1.ClCOc1ccc2c(OCCl)c3ccccc3nc2c1.
What is the InChIKey of 3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is HEIGRDMUOLYNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO2.C8H19N3/c16-8-19-10-5-6-12-14(7-10)18-13-4-2-1-3-11(13)15(12)20-9-17;1-10-5-7-11(8-6-10)4-2-3-9/h1-7H,8-9H2;2-9H2,1H3.
What are the key properties of 3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine?
3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 465.43 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(chloromethoxy)acridine;3-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 175557663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).