N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride

C21H30ClN3O3 — CID 45260080

IUPACN-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride
SMILESCNCCCOc1ccc2cc3ccc(OCCCNC)cc3nc2c1.Cl.O
InChIInChI=1S/C21H27N3O2.ClH.H2O/c1-22-9-3-11-25-18-7-5-16-13-17-6-8-19(26-12-4-10-23-2)15-21(17)24-20(16)14-18;;/h5-8,13-15,22-23H,3-4,9-12H2,1-2H3;1H;1H2
InChIKeyBWRKKGQCCNPTJX-UHFFFAOYSA-N
MW407.94 g/mol
LogP2.96
Rot. Bonds10

About N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride

N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride (PubChem CID 45260080) has the molecular formula C21H30ClN3O3 and a molecular weight of 407.94 g/mol. Its IUPAC name is N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride.

Molecular Properties

Compound NameN-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride
PubChem CID45260080
Molecular FormulaC21H30ClN3O3
Molecular Weight407.94 g/mol
Exact Mass407.20
IUPAC NameN-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride
SMILESCNCCCOc1ccc2cc3ccc(OCCCNC)cc3nc2c1.Cl.O
InChIInChI=1S/C21H27N3O2.ClH.H2O/c1-22-9-3-11-25-18-7-5-16-13-17-6-8-19(26-12-4-10-23-2)15-21(17)24-20(16)14-18;;/h5-8,13-15,22-23H,3-4,9-12H2,1-2H3;1H;1H2
InChIKeyBWRKKGQCCNPTJX-UHFFFAOYSA-N
XLogP2.96
TPSA86.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.94
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-[6-[2-(methylamino)ethoxy]acridin-3-yl]oxyethanamine;trihydrochloride
CID 20553444
2-[2-[6-[2-(2-hydroxyethylamino)ethoxy]acridin-3-yl]oxyethylamino]ethanol;trihydrochloride
CID 20553469
2-[6-(2-aminoethoxy)acridin-3-yl]oxyethanamine;hydrate;hydrochloride
CID 45260071
2-[6-(2-aminoethoxy)acridin-3-yl]oxyethanamine;hydrochloride
CID 88770124
2-[6-[2-(dimethylamino)ethoxy]acridin-3-yl]oxy-N,N-dimethylethanamine
CID 20553504
2-[6-[2-(diethylamino)ethoxy]acridin-3-yl]oxy-N,N-diethylethanamine;zinc;hydrochloride
CID 88751722
N-butyl-N-[3-[6-[3-(dibutylamino)propoxy]acridin-3-yl]oxypropyl]butan-1-amine
CID 88785633
3-hexoxyacridine
CID 141299786
6-(6-bromonaphthalen-2-yl)oxy-N-methylhexan-1-amine;hydrochloride
CID 10133895
2-[6-[2-(diethylamino)ethoxy]acridin-3-yl]oxy-N,N-diethylethanamine;platinum(4+);tetrachloride
CID 173439217
N-methyl-3-[7-[3-(methylamino)propoxy]dibenzofuran-3-yl]oxypropan-1-amine
CID 57439364
6-(6-bromonaphthalen-2-yl)oxy-N-methylhexan-1-amine
CID 10133896

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride?
The IUPAC name of N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride (CID 45260080) is N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride.
What is the SMILES notation for N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride?
The canonical SMILES for N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride is CNCCCOc1ccc2cc3ccc(OCCCNC)cc3nc2c1.Cl.O.
What is the InChIKey of N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride?
The InChIKey is BWRKKGQCCNPTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2.ClH.H2O/c1-22-9-3-11-25-18-7-5-16-13-17-6-8-19(26-12-4-10-23-2)15-21(17)24-20(16)14-18;;/h5-8,13-15,22-23H,3-4,9-12H2,1-2H3;1H;1H2.
What are the key properties of N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride?
N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride has a molecular weight of 407.94 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[6-[3-(methylamino)propoxy]acridin-3-yl]oxypropan-1-amine;hydrate;hydrochloride is sourced from PubChem (CID 45260080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).