3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one

C14H15IN2O — CID 174493300

IUPAC3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one
SMILESNC(CNc1cccc2ccccc12)C(=O)CI
InChIInChI=1S/C14H15IN2O/c15-8-14(18)12(16)9-17-13-7-3-5-10-4-1-2-6-11(10)13/h1-7,12,17H,8-9,16H2
InChIKeyZDSPDZRROJUHGL-UHFFFAOYSA-N
MW354.19 g/mol
LogP2.58
Rot. Bonds5

About 3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one

3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one (PubChem CID 174493300) has the molecular formula C14H15IN2O and a molecular weight of 354.19 g/mol. Its IUPAC name is 3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one.

Molecular Properties

Compound Name3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one
PubChem CID174493300
Molecular FormulaC14H15IN2O
Molecular Weight354.19 g/mol
Exact Mass354.02
IUPAC Name3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one
SMILESNC(CNc1cccc2ccccc12)C(=O)CI
InChIInChI=1S/C14H15IN2O/c15-8-14(18)12(16)9-17-13-7-3-5-10-4-1-2-6-11(10)13/h1-7,12,17H,8-9,16H2
InChIKeyZDSPDZRROJUHGL-UHFFFAOYSA-N
XLogP2.58
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.19
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-iodo-2-(naphthalen-1-ylamino)ethyl]acetamide
CID 168801099
3-amino-4-(naphthalen-1-ylamino)-4-oxobutanoic acid
CID 64896628
2-(methylamino)-3-(naphthalen-1-ylamino)propanoic acid
CID 115255971
3-(naphthalen-1-ylamino)propane-1,2-diol
CID 3017963
3,3,3-trifluoro-2-[(naphthalen-1-ylamino)methyl]propanoic acid
CID 103231545
naphthalen-1-ylurea;hydrochloride
CID 141142203
(naphthalen-1-ylamino) carbamate
CID 57425997
1-(4-fluorophenyl)-2-(naphthalen-1-ylamino)ethanol
CID 60720496
N,N'-dinaphthalen-1-ylethane-1,2-diamine;dihydrochloride
CID 69046784
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755
N,N'-dinaphthalen-1-ylbutanediamide
CID 1346643

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one?
The IUPAC name of 3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one (CID 174493300) is 3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one.
What is the SMILES notation for 3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one?
The canonical SMILES for 3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one is NC(CNc1cccc2ccccc12)C(=O)CI.
What is the InChIKey of 3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one?
The InChIKey is ZDSPDZRROJUHGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15IN2O/c15-8-14(18)12(16)9-17-13-7-3-5-10-4-1-2-6-11(10)13/h1-7,12,17H,8-9,16H2.
What are the key properties of 3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one?
3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one has a molecular weight of 354.19 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-iodo-4-(naphthalen-1-ylamino)butan-2-one is sourced from PubChem (CID 174493300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).