1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol

C17H28INO2 — CID 63489545

IUPAC1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol
SMILESCCCCC(CC)COCC(O)CNc1ccc(I)cc1
InChIInChI=1S/C17H28INO2/c1-3-5-6-14(4-2)12-21-13-17(20)11-19-16-9-7-15(18)8-10-16/h7-10,14,17,19-20H,3-6,11-13H2,1-2H3
InChIKeyWDUVQKISINRZSW-UHFFFAOYSA-N
MW405.32 g/mol
LogP4.30
Rot. Bonds11

About 1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol

1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol (PubChem CID 63489545) has the molecular formula C17H28INO2 and a molecular weight of 405.32 g/mol. Its IUPAC name is 1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol.

Molecular Properties

Compound Name1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol
PubChem CID63489545
Molecular FormulaC17H28INO2
Molecular Weight405.32 g/mol
Exact Mass405.12
IUPAC Name1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol
SMILESCCCCC(CC)COCC(O)CNc1ccc(I)cc1
InChIInChI=1S/C17H28INO2/c1-3-5-6-14(4-2)12-21-13-17(20)11-19-16-9-7-15(18)8-10-16/h7-10,14,17,19-20H,3-6,11-13H2,1-2H3
InChIKeyWDUVQKISINRZSW-UHFFFAOYSA-N
XLogP4.30
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.32
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 88753128
CID 88753128
1-[4-[(2-hydroxy-3-tricosoxypropyl)amino]anilino]-3-tricosoxypropan-2-ol
CID 155231485
1-(2-ethylhexoxy)-3-(3-methylpentan-2-ylamino)propan-2-ol
CID 61463680
1-(2-ethylhexoxy)-3-[(1-methylcyclopentyl)amino]propan-2-ol
CID 61365174
(2R)-3-[(2R)-2-ethylhexoxy]propane-1,2-diol
CID 73416378
1-(2-ethylhexoxy)-3-[(1-methoxy-2-methylpropan-2-yl)amino]propan-2-ol
CID 115609499
(2R)-1-(2-ethylhexoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 59040453
(3R)-3-[[(2R)-2-ethylhexoxy]methyl]heptane
CID 91827254
(2S)-1-amino-3-[(2S)-2-ethylhexoxy]propan-2-ol
CID 29000840
1-(2-ethylhexoxy)-3-(2-methoxypropylamino)propan-2-ol
CID 102698045
2-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-N-methylpropanamide
CID 61464333
1-[[3-(2-ethylhexoxy)-2-hydroxypropyl]amino]-2-methylpentan-2-ol
CID 106293040

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol?
The IUPAC name of 1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol (CID 63489545) is 1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol.
What is the SMILES notation for 1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol?
The canonical SMILES for 1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol is CCCCC(CC)COCC(O)CNc1ccc(I)cc1.
What is the InChIKey of 1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol?
The InChIKey is WDUVQKISINRZSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28INO2/c1-3-5-6-14(4-2)12-21-13-17(20)11-19-16-9-7-15(18)8-10-16/h7-10,14,17,19-20H,3-6,11-13H2,1-2H3.
What are the key properties of 1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol?
1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol has a molecular weight of 405.32 g/mol, XLogP of 4.30, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylhexoxy)-3-(4-iodoanilino)propan-2-ol is sourced from PubChem (CID 63489545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).