N-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride

C25H26Cl3N3O — CID 45264789

IUPACN-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride
SMILESCl.ClCCN(CCCl)c1ccc(OCCNc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C25H25Cl2N3O.ClH/c26-13-16-30(17-14-27)19-9-11-20(12-10-19)31-18-15-28-25-21-5-1-3-7-23(21)29-24-8-4-2-6-22(24)25;/h1-12H,13-18H2,(H,28,29);1H
InChIKeyRJQZKDULBHLWPX-UHFFFAOYSA-N
MW490.86 g/mol
LogP6.58
Rot. Bonds10

About N-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride

N-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride (PubChem CID 45264789) has the molecular formula C25H26Cl3N3O and a molecular weight of 490.86 g/mol. Its IUPAC name is N-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride
PubChem CID45264789
Molecular FormulaC25H26Cl3N3O
Molecular Weight490.86 g/mol
Exact Mass489.11
IUPAC NameN-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride
SMILESCl.ClCCN(CCCl)c1ccc(OCCNc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C25H25Cl2N3O.ClH/c26-13-16-30(17-14-27)19-9-11-20(12-10-19)31-18-15-28-25-21-5-1-3-7-23(21)29-24-8-4-2-6-22(24)25;/h1-12H,13-18H2,(H,28,29);1H
InChIKeyRJQZKDULBHLWPX-UHFFFAOYSA-N
XLogP6.58
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.86
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride?
The IUPAC name of N-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride (CID 45264789) is N-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride.
What is the SMILES notation for N-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride?
The canonical SMILES for N-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride is Cl.ClCCN(CCCl)c1ccc(OCCNc2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of N-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride?
The InChIKey is RJQZKDULBHLWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O.ClH/c26-13-16-30(17-14-27)19-9-11-20(12-10-19)31-18-15-28-25-21-5-1-3-7-23(21)29-24-8-4-2-6-22(24)25;/h1-12H,13-18H2,(H,28,29);1H.
What are the key properties of N-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride?
N-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride has a molecular weight of 490.86 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[bis(2-chloroethyl)amino]phenoxy]ethyl]acridin-9-amine;hydrochloride is sourced from PubChem (CID 45264789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).