1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride

C12H19ClI2N2O — CID 70405373

IUPAC1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride
SMILESCC(C)(C)NCC(O)c1cc(I)c(N)c(I)c1.Cl
InChIInChI=1S/C12H18I2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H
InChIKeyAEFNXVFPHOOZHN-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.32
Rot. Bonds3

About 1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride

1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride (PubChem CID 70405373) has the molecular formula C12H19ClI2N2O and a molecular weight of 496.56 g/mol. Its IUPAC name is 1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride
PubChem CID70405373
Molecular FormulaC12H19ClI2N2O
Molecular Weight496.56 g/mol
Exact Mass495.93
IUPAC Name1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride
SMILESCC(C)(C)NCC(O)c1cc(I)c(N)c(I)c1.Cl
InChIInChI=1S/C12H18I2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H
InChIKeyAEFNXVFPHOOZHN-UHFFFAOYSA-N
XLogP3.32
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-aminophenyl)-2-(tert-butylamino)ethanol;hydrochloride
CID 172679747
1-[3,5-bis(sulfanyl)phenyl]-2-(tert-butylamino)ethanol
CID 165378100
1-(4-amino-3-chloro-5-nitrophenyl)-2-(tert-butylamino)ethanol;hydrochloride
CID 3027608
3-[3-[2-(tert-butylamino)-1-hydroxyethyl]-5-(2-carboxy-2-methylpropyl)phenyl]-2,2-dimethylpropanoic acid
CID 54199032
1-[4-amino-3-(aminomethyl)phenyl]-2-(tert-butylamino)ethanol
CID 172782113
(1S)-2-(tert-butylamino)-1-(4-tert-butylphenyl)ethanol
CID 39352535
1-[4-amino-3-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanol
CID 13355740
4-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]benzene-1,2-diol
CID 24994231
5-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]pyridin-3-ol;dihydrochloride
CID 138472967
3-[(1S)-2-(tert-butylamino)-1-hydroxyethyl]-5-(hydroxymethyl)phenol
CID 97301960
(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)ethanol
CID 39247269
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;2,3-dihydroxybutanedioic acid
CID 175330304

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride?
The IUPAC name of 1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride (CID 70405373) is 1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride.
What is the SMILES notation for 1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride?
The canonical SMILES for 1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride is CC(C)(C)NCC(O)c1cc(I)c(N)c(I)c1.Cl.
What is the InChIKey of 1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride?
The InChIKey is AEFNXVFPHOOZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18I2N2O.ClH/c1-12(2,3)16-6-10(17)7-4-8(13)11(15)9(14)5-7;/h4-5,10,16-17H,6,15H2,1-3H3;1H.
What are the key properties of 1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride?
1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride has a molecular weight of 496.56 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,5-diiodophenyl)-2-(tert-butylamino)ethanol;hydrochloride is sourced from PubChem (CID 70405373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).