2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine

C26H29I2NO — CID 69003301

IUPAC2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine
SMILESCCC(I)(c1ccccc1)C(I)(c1ccccc1)c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C26H29I2NO/c1-4-25(27,21-11-7-5-8-12-21)26(28,22-13-9-6-10-14-22)23-15-17-24(18-16-23)30-20-19-29(2)3/h5-18H,4,19-20H2,1-3H3
InChIKeyJHTYCODQJVOKIT-UHFFFAOYSA-N
MW625.33 g/mol
LogP7.05
Rot. Bonds9

About 2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine

2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine (PubChem CID 69003301) has the molecular formula C26H29I2NO and a molecular weight of 625.33 g/mol. Its IUPAC name is 2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine
PubChem CID69003301
Molecular FormulaC26H29I2NO
Molecular Weight625.33 g/mol
Exact Mass625.03
IUPAC Name2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine
SMILESCCC(I)(c1ccccc1)C(I)(c1ccccc1)c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C26H29I2NO/c1-4-25(27,21-11-7-5-8-12-21)26(28,22-13-9-6-10-14-22)23-15-17-24(18-16-23)30-20-19-29(2)3/h5-18H,4,19-20H2,1-3H3
InChIKeyJHTYCODQJVOKIT-UHFFFAOYSA-N
XLogP7.05
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.33
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
N,N-dimethyl-4-[4-(2-methylbutan-2-yl)phenoxy]butan-1-amine
CID 2182203
N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
CID 2934373
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol
CID 69304223
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
[4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate
CID 13298061
N,N-dimethyl-2-[4-(1-phenylprop-2-enyl)phenoxy]ethanamine
CID 143961107
2-[4-(1,3-diphenylpentan-2-yl)phenoxy]-N,N-dimethylethanamine
CID 143961238
(Z)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-3-phenylprop-2-en-1-ol
CID 57407502
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
1-heptoxy-4-[(4-heptoxyphenyl)-diphenylmethyl]benzene
CID 118498507
N,N-dimethyl-8-(4-phenylphenoxy)octan-1-amine
CID 21281384

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine (CID 69003301) is 2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine is CCC(I)(c1ccccc1)C(I)(c1ccccc1)c1ccc(OCCN(C)C)cc1.
What is the InChIKey of 2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine?
The InChIKey is JHTYCODQJVOKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29I2NO/c1-4-25(27,21-11-7-5-8-12-21)26(28,22-13-9-6-10-14-22)23-15-17-24(18-16-23)30-20-19-29(2)3/h5-18H,4,19-20H2,1-3H3.
What are the key properties of 2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine?
2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine has a molecular weight of 625.33 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 69003301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).