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

C26H28Cl2N4O2 — CID 11671042

IUPAC[3-amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol
SMILESNc1cc(CO)cc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1
InChIInChI=1S/C26H28Cl2N4O2/c27-8-10-32(11-9-28)12-13-34-24-7-3-5-22-25(21-4-1-2-6-23(21)31-26(22)24)30-20-15-18(17-33)14-19(29)16-20/h1-7,14-16,33H,8-13,17,29H2,(H,30,31)
InChIKeySGEZFCHJWOYOGZ-UHFFFAOYSA-N
MW499.44 g/mol
LogP5.36
Rot. Bonds11

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

[3-amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol (PubChem CID 11671042) has the molecular formula C26H28Cl2N4O2 and a molecular weight of 499.44 g/mol. Its IUPAC name is [3-amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol.

Molecular Properties

Compound Name[3-amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol
PubChem CID11671042
Molecular FormulaC26H28Cl2N4O2
Molecular Weight499.44 g/mol
Exact Mass498.16
IUPAC Name[3-amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol
SMILESNc1cc(CO)cc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1
InChIInChI=1S/C26H28Cl2N4O2/c27-8-10-32(11-9-28)12-13-34-24-7-3-5-22-25(21-4-1-2-6-23(21)31-26(22)24)30-20-15-18(17-33)14-19(29)16-20/h1-7,14-16,33H,8-13,17,29H2,(H,30,31)
InChIKeySGEZFCHJWOYOGZ-UHFFFAOYSA-N
XLogP5.36
TPSA83.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.44
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'amino_acridine_A(46)', '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-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol?
The IUPAC name of [3-amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol (CID 11671042) is [3-amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol.
What is the SMILES notation for [3-amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol?
The canonical SMILES for [3-amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol is Nc1cc(CO)cc(Nc2c3ccccc3nc3c(OCCN(CCCl)CCCl)cccc23)c1.
What is the InChIKey of [3-amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol?
The InChIKey is SGEZFCHJWOYOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O2/c27-8-10-32(11-9-28)12-13-34-24-7-3-5-22-25(21-4-1-2-6-23(21)31-26(22)24)30-20-15-18(17-33)14-19(29)16-20/h1-7,14-16,33H,8-13,17,29H2,(H,30,31).
What are the key properties of [3-amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol?
[3-amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol has a molecular weight of 499.44 g/mol, XLogP of 5.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-5-[[4-[2-[bis(2-chloroethyl)amino]ethoxy]acridin-9-yl]amino]phenyl]methanol is sourced from PubChem (CID 11671042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).