2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane

C30H60I3N3O3 — CID 22114543

IUPAC2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane
SMILESCCI.CCI.CCI.CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC
InChIInChI=1S/C24H45N3O3.3C2H5I/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6;3*1-2-3/h13-15H,7-12,16-21H2,1-6H3;3*2H2,1H3
InChIKeyOLQYUXVUFHEIQI-UHFFFAOYSA-N
MW891.54 g/mol
LogP8.17
Rot. Bonds18

About 2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane

2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane (PubChem CID 22114543) has the molecular formula C30H60I3N3O3 and a molecular weight of 891.54 g/mol. Its IUPAC name is 2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane.

Molecular Properties

Compound Name2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane
PubChem CID22114543
Molecular FormulaC30H60I3N3O3
Molecular Weight891.54 g/mol
Exact Mass891.18
IUPAC Name2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane
SMILESCCI.CCI.CCI.CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC
InChIInChI=1S/C24H45N3O3.3C2H5I/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6;3*1-2-3/h13-15H,7-12,16-21H2,1-6H3;3*2H2,1H3
InChIKeyOLQYUXVUFHEIQI-UHFFFAOYSA-N
XLogP8.17
TPSA37.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.54
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2,6-dimethylphenoxy)-N,N-diethylethanamine;hydrobromide
CID 3052735
4-[2-(diethylamino)ethoxy]naphthalen-1-amine
CID 55228090
N-(2-chloroethyl)-N-ethyl-2-naphthalen-1-yloxyethanamine;hydrochloride
CID 24847300
[2-[2-(diethylamino)ethoxy]phenyl]boronic acid
CID 43145279
2-[2-(aminomethyl)phenoxy]-N,N-diethylethanamine
CID 16787209
2-[2-(aminomethyl)-3-chlorophenoxy]-N,N-diethylethanamine
CID 62501610
N,N-diethyl-2-(3-methoxy-2-nitrophenoxy)ethanamine
CID 142721434
1-[2-[2-(diethylamino)ethoxy]phenyl]butan-1-one
CID 30287
2-[2-(diethylamino)ethoxy]-6-fluorobenzonitrile
CID 79512645
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
2-amino-3-[2-(diethylamino)ethoxy]benzenesulfonamide
CID 112675117

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane?
The IUPAC name of 2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane (CID 22114543) is 2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane.
What is the SMILES notation for 2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane?
The canonical SMILES for 2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane is CCI.CCI.CCI.CCN(CC)CCOc1cccc(OCCN(CC)CC)c1OCCN(CC)CC.
What is the InChIKey of 2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane?
The InChIKey is OLQYUXVUFHEIQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O3.3C2H5I/c1-7-25(8-2)16-19-28-22-14-13-15-23(29-20-17-26(9-3)10-4)24(22)30-21-18-27(11-5)12-6;3*1-2-3/h13-15H,7-12,16-21H2,1-6H3;3*2H2,1H3.
What are the key properties of 2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane?
2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane has a molecular weight of 891.54 g/mol, XLogP of 8.17, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[2-(diethylamino)ethoxy]phenoxy]-N,N-diethylethanamine;iodoethane is sourced from PubChem (CID 22114543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).