1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride

C13H18ClIN4O — CID 57391452

IUPAC1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride
SMILESCC(NC(C)(C)C)C(=O)c1ccc(N=[N+]=[N-])c(I)c1.Cl
InChIInChI=1S/C13H17IN4O.ClH/c1-8(16-13(2,3)4)12(19)9-5-6-11(17-18-15)10(14)7-9;/h5-8,16H,1-4H3;1H
InChIKeyOEKZFTKHYIDUOK-UHFFFAOYSA-N
MW408.67 g/mol
LogP4.61
Rot. Bonds4

About 1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride

1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride (PubChem CID 57391452) has the molecular formula C13H18ClIN4O and a molecular weight of 408.67 g/mol. Its IUPAC name is 1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride
PubChem CID57391452
Molecular FormulaC13H18ClIN4O
Molecular Weight408.67 g/mol
Exact Mass408.02
IUPAC Name1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride
SMILESCC(NC(C)(C)C)C(=O)c1ccc(N=[N+]=[N-])c(I)c1.Cl
InChIInChI=1S/C13H17IN4O.ClH/c1-8(16-13(2,3)4)12(19)9-5-6-11(17-18-15)10(14)7-9;/h5-8,16H,1-4H3;1H
InChIKeyOEKZFTKHYIDUOK-UHFFFAOYSA-N
XLogP4.61
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.67
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-one;hydrochloride
CID 71314367
2-(tert-butylamino)-1-(3,4-dihydroxyphenyl)propan-1-one
CID 13080781
2-(tert-butylamino)-1-(3-chloro-4-methylphenyl)propan-1-one
CID 44542510
bis(2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one);dihydrochloride
CID 69303018
1-(1,3-benzodioxol-5-yl)-2-(tert-butylamino)propan-1-one;hydrochloride
CID 132988641
1-(4-bromophenyl)-2-(tert-butylamino)propan-1-one
CID 44542509
N-[4-[2-(tert-butylamino)propanoyl]phenyl]acetamide
CID 13458401
(2R)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416166
(2S)-2-(tert-butylamino)-1-(3-chlorophenyl)propan-1-one;hydrobromide
CID 73416165
1-[3,4-bis(4-methylphenoxy)phenyl]-2-(tert-butylamino)propan-1-one
CID 54154091
1-(3,4-dichlorophenyl)-2-[(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)amino]propan-1-one;hydrochloride
CID 71314368
1-(3,4-dichlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one;hydrochloride
CID 169435148

Frequently Asked Questions

What is the IUPAC name of 1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride?
The IUPAC name of 1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride (CID 57391452) is 1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride.
What is the SMILES notation for 1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride?
The canonical SMILES for 1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride is CC(NC(C)(C)C)C(=O)c1ccc(N=[N+]=[N-])c(I)c1.Cl.
What is the InChIKey of 1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride?
The InChIKey is OEKZFTKHYIDUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN4O.ClH/c1-8(16-13(2,3)4)12(19)9-5-6-11(17-18-15)10(14)7-9;/h5-8,16H,1-4H3;1H.
What are the key properties of 1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride?
1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride has a molecular weight of 408.67 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azido-3-iodophenyl)-2-(tert-butylamino)propan-1-one;hydrochloride is sourced from PubChem (CID 57391452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).