[3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol

C28H32Cl2N4O2 — CID 11592181

IUPAC[3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol
SMILESNc1cc(CO)cc(Nc2c3ccccc3nc3c(OCCCCN(CCCl)CCCl)cccc23)c1
InChIInChI=1S/C28H32Cl2N4O2/c29-10-13-34(14-11-30)12-3-4-15-36-26-9-5-7-24-27(23-6-1-2-8-25(23)33-28(24)26)32-22-17-20(19-35)16-21(31)18-22/h1-2,5-9,16-18,35H,3-4,10-15,19,31H2,(H,32,33)
InChIKeyICZDGFLNACTAHJ-UHFFFAOYSA-N
MW527.50 g/mol
LogP6.14
Rot. Bonds13

About [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol

[3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol (PubChem CID 11592181) has the molecular formula C28H32Cl2N4O2 and a molecular weight of 527.50 g/mol. Its IUPAC name is [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol
PubChem CID11592181
Molecular FormulaC28H32Cl2N4O2
Molecular Weight527.50 g/mol
Exact Mass526.19
IUPAC Name[3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol
SMILESNc1cc(CO)cc(Nc2c3ccccc3nc3c(OCCCCN(CCCl)CCCl)cccc23)c1
InChIInChI=1S/C28H32Cl2N4O2/c29-10-13-34(14-11-30)12-3-4-15-36-26-9-5-7-24-27(23-6-1-2-8-25(23)33-28(24)26)32-22-17-20(19-35)16-21(31)18-22/h1-2,5-9,16-18,35H,3-4,10-15,19,31H2,(H,32,33)
InChIKeyICZDGFLNACTAHJ-UHFFFAOYSA-N
XLogP6.14
TPSA83.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.50
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol?
The IUPAC name of [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol (CID 11592181) is [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol.
What is the SMILES notation for [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol?
The canonical SMILES for [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol is Nc1cc(CO)cc(Nc2c3ccccc3nc3c(OCCCCN(CCCl)CCCl)cccc23)c1.
What is the InChIKey of [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol?
The InChIKey is ICZDGFLNACTAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N4O2/c29-10-13-34(14-11-30)12-3-4-15-36-26-9-5-7-24-27(23-6-1-2-8-25(23)33-28(24)26)32-22-17-20(19-35)16-21(31)18-22/h1-2,5-9,16-18,35H,3-4,10-15,19,31H2,(H,32,33).
What are the key properties of [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol?
[3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol has a molecular weight of 527.50 g/mol, XLogP of 6.14, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[[4-[4-[bis(2-chloroethyl)amino]butoxy]acridin-9-yl]amino]phenyl]methanol is sourced from PubChem (CID 11592181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).