N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine

C27H29Cl2N3O — CID 45272501

IUPACN-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine
SMILESClCCN(CCCl)CCCCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C27H29Cl2N3O/c28-15-18-32(19-16-29)17-5-6-20-33-22-13-11-21(12-14-22)30-27-23-7-1-3-9-25(23)31-26-10-4-2-8-24(26)27/h1-4,7-14H,5-6,15-20H2,(H,30,31)
InChIKeyXQDFRGNTSPAOCZ-UHFFFAOYSA-N
MW482.46 g/mol
LogP7.07
Rot. Bonds12

About N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine

N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine (PubChem CID 45272501) has the molecular formula C27H29Cl2N3O and a molecular weight of 482.46 g/mol. Its IUPAC name is N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine.

Molecular Properties

Compound NameN-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine
PubChem CID45272501
Molecular FormulaC27H29Cl2N3O
Molecular Weight482.46 g/mol
Exact Mass481.17
IUPAC NameN-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine
SMILESClCCN(CCCl)CCCCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1
InChIInChI=1S/C27H29Cl2N3O/c28-15-18-32(19-16-29)17-5-6-20-33-22-13-11-21(12-14-22)30-27-23-7-1-3-9-25(23)31-26-10-4-2-8-24(26)27/h1-4,7-14H,5-6,15-20H2,(H,30,31)
InChIKeyXQDFRGNTSPAOCZ-UHFFFAOYSA-N
XLogP7.07
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.46
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine?
The IUPAC name of N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine (CID 45272501) is N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine.
What is the SMILES notation for N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine?
The canonical SMILES for N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine is ClCCN(CCCl)CCCCOc1ccc(Nc2c3ccccc3nc3ccccc23)cc1.
What is the InChIKey of N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine?
The InChIKey is XQDFRGNTSPAOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N3O/c28-15-18-32(19-16-29)17-5-6-20-33-22-13-11-21(12-14-22)30-27-23-7-1-3-9-25(23)31-26-10-4-2-8-24(26)27/h1-4,7-14H,5-6,15-20H2,(H,30,31).
What are the key properties of N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine?
N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine has a molecular weight of 482.46 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[bis(2-chloroethyl)amino]butoxy]phenyl]acridin-9-amine is sourced from PubChem (CID 45272501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).