N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide

C21H26IN3O2 — CID 54604172

IUPACN'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide
SMILESCCOc1cc(NCCCN)c2nc(OCc3ccccc3)ccc2c1.I
InChIInChI=1S/C21H25N3O2.HI/c1-2-25-18-13-17-9-10-20(26-15-16-7-4-3-5-8-16)24-21(17)19(14-18)23-12-6-11-22;/h3-5,7-10,13-14,23H,2,6,11-12,15,22H2,1H3;1H
InChIKeyBNQOCRUTFIPLSB-UHFFFAOYSA-N
MW479.36 g/mol
LogP4.59
Rot. Bonds9

About N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide

N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide (PubChem CID 54604172) has the molecular formula C21H26IN3O2 and a molecular weight of 479.36 g/mol. Its IUPAC name is N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide.

Molecular Properties

Compound NameN'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide
PubChem CID54604172
Molecular FormulaC21H26IN3O2
Molecular Weight479.36 g/mol
Exact Mass479.11
IUPAC NameN'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide
SMILESCCOc1cc(NCCCN)c2nc(OCc3ccccc3)ccc2c1.I
InChIInChI=1S/C21H25N3O2.HI/c1-2-25-18-13-17-9-10-20(26-15-16-7-4-3-5-8-16)24-21(17)19(14-18)23-12-6-11-22;/h3-5,7-10,13-14,23H,2,6,11-12,15,22H2,1H3;1H
InChIKeyBNQOCRUTFIPLSB-UHFFFAOYSA-N
XLogP4.59
TPSA69.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.36
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;dihydroiodide
CID 131876741
N-(2,6-dimethoxyquinolin-8-yl)-N',N'-diethylpropane-1,3-diamine;dihydroiodide
CID 131880882
N'-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluorophenyl]propane-1,3-diamine
CID 59191220
1-(2,5-diethoxyphenyl)-2-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111050501
N-(6-phenylmethoxyquinolin-8-yl)propanamide
CID 67574564
(2-methyl-6-phenylmethoxy-3-pyridinyl)methanamine
CID 79885210
6-phenylmethoxy-N-propylpyrazin-2-amine
CID 80858905
N-ethyl-2,5-bis(phenylmethoxy)aniline
CID 15565906
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
ethene;1-ethoxy-4-phenylmethoxybenzene
CID 174705965
6-phenylmethoxypyridine-2,3-diamine
CID 67311804
2-methylsulfanyl-6-phenylmethoxy-N-propylpyrimidin-4-amine
CID 80858727

Frequently Asked Questions

What is the IUPAC name of N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide?
The IUPAC name of N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide (CID 54604172) is N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide.
What is the SMILES notation for N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide?
The canonical SMILES for N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide is CCOc1cc(NCCCN)c2nc(OCc3ccccc3)ccc2c1.I.
What is the InChIKey of N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide?
The InChIKey is BNQOCRUTFIPLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.HI/c1-2-25-18-13-17-9-10-20(26-15-16-7-4-3-5-8-16)24-21(17)19(14-18)23-12-6-11-22;/h3-5,7-10,13-14,23H,2,6,11-12,15,22H2,1H3;1H.
What are the key properties of N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide?
N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide has a molecular weight of 479.36 g/mol, XLogP of 4.59, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(6-ethoxy-2-phenylmethoxyquinolin-8-yl)propane-1,3-diamine;hydroiodide is sourced from PubChem (CID 54604172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).