4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine

C21H24Cl2N2O — CID 11517545

IUPAC4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine
SMILESClCCN(CCCl)CCCCOc1cccc2cc3ccccc3nc12
InChIInChI=1S/C21H24Cl2N2O/c22-10-13-25(14-11-23)12-3-4-15-26-20-9-5-7-18-16-17-6-1-2-8-19(17)24-21(18)20/h1-2,5-9,16H,3-4,10-15H2
InChIKeyRFTGYFZCCHIPIV-UHFFFAOYSA-N
MW391.34 g/mol
LogP5.33
Rot. Bonds10

About 4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine

4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine (PubChem CID 11517545) has the molecular formula C21H24Cl2N2O and a molecular weight of 391.34 g/mol. Its IUPAC name is 4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine.

Molecular Properties

Compound Name4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine
PubChem CID11517545
Molecular FormulaC21H24Cl2N2O
Molecular Weight391.34 g/mol
Exact Mass390.13
IUPAC Name4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine
SMILESClCCN(CCCl)CCCCOc1cccc2cc3ccccc3nc12
InChIInChI=1S/C21H24Cl2N2O/c22-10-13-25(14-11-23)12-3-4-15-26-20-9-5-7-18-16-17-6-1-2-8-19(17)24-21(18)20/h1-2,5-9,16H,3-4,10-15H2
InChIKeyRFTGYFZCCHIPIV-UHFFFAOYSA-N
XLogP5.33
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.34
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine?
The IUPAC name of 4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine (CID 11517545) is 4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine.
What is the SMILES notation for 4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine?
The canonical SMILES for 4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine is ClCCN(CCCl)CCCCOc1cccc2cc3ccccc3nc12.
What is the InChIKey of 4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine?
The InChIKey is RFTGYFZCCHIPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O/c22-10-13-25(14-11-23)12-3-4-15-26-20-9-5-7-18-16-17-6-1-2-8-19(17)24-21(18)20/h1-2,5-9,16H,3-4,10-15H2.
What are the key properties of 4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine?
4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine has a molecular weight of 391.34 g/mol, XLogP of 5.33, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acridin-4-yloxy-N,N-bis(2-chloroethyl)butan-1-amine is sourced from PubChem (CID 11517545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).