[3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol

C26H27Cl2N3O2 — CID 10458025

IUPAC[3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol
SMILESOCc1cc(Nc2c3ccccc3nc3ccccc23)cc(OCCN(CCCl)CCCl)c1
InChIInChI=1S/C26H27Cl2N3O2/c27-9-11-31(12-10-28)13-14-33-21-16-19(18-32)15-20(17-21)29-26-22-5-1-3-7-24(22)30-25-8-4-2-6-23(25)26/h1-8,15-17,32H,9-14,18H2,(H,29,30)
InChIKeySRZKWNZALGFBCW-UHFFFAOYSA-N
MW484.43 g/mol
LogP5.78
Rot. Bonds11

About [3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol

[3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol (PubChem CID 10458025) has the molecular formula C26H27Cl2N3O2 and a molecular weight of 484.43 g/mol. Its IUPAC name is [3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol.

Molecular Properties

Compound Name[3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol
PubChem CID10458025
Molecular FormulaC26H27Cl2N3O2
Molecular Weight484.43 g/mol
Exact Mass483.15
IUPAC Name[3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol
SMILESOCc1cc(Nc2c3ccccc3nc3ccccc23)cc(OCCN(CCCl)CCCl)c1
InChIInChI=1S/C26H27Cl2N3O2/c27-9-11-31(12-10-28)13-14-33-21-16-19(18-32)15-20(17-21)29-26-22-5-1-3-7-24(22)30-25-8-4-2-6-23(25)26/h1-8,15-17,32H,9-14,18H2,(H,29,30)
InChIKeySRZKWNZALGFBCW-UHFFFAOYSA-N
XLogP5.78
TPSA57.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'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-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol?
The IUPAC name of [3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol (CID 10458025) is [3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol.
What is the SMILES notation for [3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol?
The canonical SMILES for [3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol is OCc1cc(Nc2c3ccccc3nc3ccccc23)cc(OCCN(CCCl)CCCl)c1.
What is the InChIKey of [3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol?
The InChIKey is SRZKWNZALGFBCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O2/c27-9-11-31(12-10-28)13-14-33-21-16-19(18-32)15-20(17-21)29-26-22-5-1-3-7-24(22)30-25-8-4-2-6-23(25)26/h1-8,15-17,32H,9-14,18H2,(H,29,30).
What are the key properties of [3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol?
[3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol has a molecular weight of 484.43 g/mol, XLogP of 5.78, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(acridin-9-ylamino)-5-[2-[bis(2-chloroethyl)amino]ethoxy]phenyl]methanol is sourced from PubChem (CID 10458025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).