N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride

C20H32Cl3N3O — CID 21153756

IUPACN'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride
SMILESCCN(CCCl)CCCNc1c2c(nc3ccccc13)CCCC2.Cl.Cl.O
InChIInChI=1S/C20H28ClN3.2ClH.H2O/c1-2-24(15-12-21)14-7-13-22-20-16-8-3-5-10-18(16)23-19-11-6-4-9-17(19)20;;;/h3,5,8,10H,2,4,6-7,9,11-15H2,1H3,(H,22,23);2*1H;1H2
InChIKeyOFRQBENPVOSPNG-UHFFFAOYSA-N
MW436.86 g/mol
LogP4.50
Rot. Bonds8

About N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride

N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride (PubChem CID 21153756) has the molecular formula C20H32Cl3N3O and a molecular weight of 436.86 g/mol. Its IUPAC name is N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride.

Molecular Properties

Compound NameN'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride
PubChem CID21153756
Molecular FormulaC20H32Cl3N3O
Molecular Weight436.86 g/mol
Exact Mass435.16
IUPAC NameN'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride
SMILESCCN(CCCl)CCCNc1c2c(nc3ccccc13)CCCC2.Cl.Cl.O
InChIInChI=1S/C20H28ClN3.2ClH.H2O/c1-2-24(15-12-21)14-7-13-22-20-16-8-3-5-10-18(16)23-19-11-6-4-9-17(19)20;;;/h3,5,8,10H,2,4,6-7,9,11-15H2,1H3,(H,22,23);2*1H;1H2
InChIKeyOFRQBENPVOSPNG-UHFFFAOYSA-N
XLogP4.50
TPSA59.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.86
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N',N'-dimethyl-N-(7,8,9,10-tetrahydro-6H-cyclohepta[b]quinolin-11-yl)propane-1,3-diamine
CID 29298
N-butyl-6,7,8,9,10,11-hexahydrocycloocta[b]quinolin-12-amine;hydrochloride
CID 24837218
N,N'-bis(1,2,3,4-tetrahydroacridin-9-yl)decane-1,10-diamine;dihydrochloride
CID 23644646
N'-prop-2-enyl-N-(1,2,3,4-tetrahydroacridin-9-yl)-N'-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]butane-1,4-diamine;hydrochloride
CID 24879378
N-octyl-1,2,3,4-tetrahydroacridin-9-amine
CID 10018304
N,N'-bis(2,3-dihydro-1H-cyclopenta[b]quinolin-9-yl)hexane-1,6-diamine
CID 15490813
N-propyl-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 62202711
N'-(1,2,3,4-tetrahydroacridin-9-yl)heptane-1,7-diamine;hydrochloride
CID 45265092
N-phenyl-N'-(1,2,3,4-tetrahydroacridin-9-yl)dodecane-1,12-diamine
CID 46889316
N-(3-ethoxypropyl)-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 110432404
N-(3-aminopropyl)-N-[3-(1,2,3,4-tetrahydroacridin-9-ylamino)propyl]acetamide
CID 10959176
N-(7-phenylheptyl)-1,2,3,4-tetrahydroacridin-9-amine
CID 10761844

Frequently Asked Questions

What is the IUPAC name of N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride?
The IUPAC name of N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride (CID 21153756) is N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride.
What is the SMILES notation for N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride?
The canonical SMILES for N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride is CCN(CCCl)CCCNc1c2c(nc3ccccc13)CCCC2.Cl.Cl.O.
What is the InChIKey of N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride?
The InChIKey is OFRQBENPVOSPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN3.2ClH.H2O/c1-2-24(15-12-21)14-7-13-22-20-16-8-3-5-10-18(16)23-19-11-6-4-9-17(19)20;;;/h3,5,8,10H,2,4,6-7,9,11-15H2,1H3,(H,22,23);2*1H;1H2.
What are the key properties of N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride?
N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride has a molecular weight of 436.86 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloroethyl)-N'-ethyl-N-(1,2,3,4-tetrahydroacridin-9-yl)propane-1,3-diamine;hydrate;dihydrochloride is sourced from PubChem (CID 21153756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).