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

C20H22Cl2N2O — CID 11697307

IUPAC3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine
SMILESClCCN(CCCl)CCCOc1cccc2cc3ccccc3nc12
InChIInChI=1S/C20H22Cl2N2O/c21-9-12-24(13-10-22)11-4-14-25-19-8-3-6-17-15-16-5-1-2-7-18(16)23-20(17)19/h1-3,5-8,15H,4,9-14H2
InChIKeyVSZFGNIMENPJMJ-UHFFFAOYSA-N
MW377.31 g/mol
LogP4.94
Rot. Bonds9

About 3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine

3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine (PubChem CID 11697307) has the molecular formula C20H22Cl2N2O and a molecular weight of 377.31 g/mol. Its IUPAC name is 3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine.

Molecular Properties

Compound Name3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine
PubChem CID11697307
Molecular FormulaC20H22Cl2N2O
Molecular Weight377.31 g/mol
Exact Mass376.11
IUPAC Name3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine
SMILESClCCN(CCCl)CCCOc1cccc2cc3ccccc3nc12
InChIInChI=1S/C20H22Cl2N2O/c21-9-12-24(13-10-22)11-4-14-25-19-8-3-6-17-15-16-5-1-2-7-18(16)23-20(17)19/h1-3,5-8,15H,4,9-14H2
InChIKeyVSZFGNIMENPJMJ-UHFFFAOYSA-N
XLogP4.94
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 54.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine?
The IUPAC name of 3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine (CID 11697307) is 3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine.
What is the SMILES notation for 3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine?
The canonical SMILES for 3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine is ClCCN(CCCl)CCCOc1cccc2cc3ccccc3nc12.
What is the InChIKey of 3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine?
The InChIKey is VSZFGNIMENPJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O/c21-9-12-24(13-10-22)11-4-14-25-19-8-3-6-17-15-16-5-1-2-7-18(16)23-20(17)19/h1-3,5-8,15H,4,9-14H2.
What are the key properties of 3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine?
3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine has a molecular weight of 377.31 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acridin-4-yloxy-N,N-bis(2-chloroethyl)propan-1-amine is sourced from PubChem (CID 11697307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).