ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol

C13H22INO — CID 143092517

IUPACethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol
SMILESCC.CC(C)(CNI)C1=CC=C(O)C=CC1
InChIInChI=1S/C11H16INO.C2H6/c1-11(2,8-13-12)9-4-3-5-10(14)7-6-9;1-2/h3,5-7,13-14H,4,8H2,1-2H3;1-2H3
InChIKeyXYGMWBZXFLGSRD-UHFFFAOYSA-N
MW335.23 g/mol
LogP4.31
Rot. Bonds3

About ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol

ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol (PubChem CID 143092517) has the molecular formula C13H22INO and a molecular weight of 335.23 g/mol. Its IUPAC name is ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol.

Molecular Properties

Compound Nameethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol
PubChem CID143092517
Molecular FormulaC13H22INO
Molecular Weight335.23 g/mol
Exact Mass335.07
IUPAC Nameethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol
SMILESCC.CC(C)(CNI)C1=CC=C(O)C=CC1
InChIInChI=1S/C11H16INO.C2H6/c1-11(2,8-13-12)9-4-3-5-10(14)7-6-9;1-2/h3,5-7,13-14H,4,8H2,1-2H3;1-2H3
InChIKeyXYGMWBZXFLGSRD-UHFFFAOYSA-N
XLogP4.31
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol
CID 143092518
1-ethoxy-2-methoxyethane;4-methylcyclohepta-1,3,6-trien-1-ol
CID 143041041
1-tert-butyl-4-(3-methylpentan-3-yl)cyclohepta-1,3,5-triene
CID 142912558
1-(4-tert-butylcyclohepta-1,3,6-trien-1-yl)ethenamine;ethene
CID 145194780
4-[[2-hydroxy-5-[2-[4-hydroxy-3,5-bis[(4-hydroxyphenyl)methyl]phenyl]propan-2-yl]-3-[(4-hydroxyphenyl)methyl]phenyl]methyl]cyclohepta-1,3,6-trien-1-ol
CID 170226619
3-tert-butylcyclohexa-2,5-dien-1-one;ethane
CID 91497487
ethane;4-[4-(methoxymethyl)phenyl]cyclohepta-1,3,6-trien-1-ol;phosphanylmethanol
CID 144822269
4-[(2,3,5-trimethylindol-1-yl)methyl]cyclohepta-1,3,6-trien-1-ol
CID 143599748
[3-(1-methoxy-2-methyl-1-oxopropan-2-yl)cyclohexa-2,5-dien-1-ylidene]-methyloxidanium
CID 135047510
cyclohexa-1,5-dien-1-ol;ethane
CID 143526477
2-(2-methylcyclopenta-1,3-dien-1-yl)propan-2-ol
CID 19936951
ethane;3H-inden-5-ol;propane
CID 91292359

Frequently Asked Questions

What is the IUPAC name of ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol?
The IUPAC name of ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol (CID 143092517) is ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol.
What is the SMILES notation for ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol?
The canonical SMILES for ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol is CC.CC(C)(CNI)C1=CC=C(O)C=CC1.
What is the InChIKey of ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol?
The InChIKey is XYGMWBZXFLGSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16INO.C2H6/c1-11(2,8-13-12)9-4-3-5-10(14)7-6-9;1-2/h3,5-7,13-14H,4,8H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol?
ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol has a molecular weight of 335.23 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[1-(iodoamino)-2-methylpropan-2-yl]cyclohepta-1,3,6-trien-1-ol is sourced from PubChem (CID 143092517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).