4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one

C18H20INO — CID 86212404

IUPAC4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one
SMILESCC(=O)CCN(Cc1ccccc1)Cc1ccccc1I
InChIInChI=1S/C18H20INO/c1-15(21)11-12-20(13-16-7-3-2-4-8-16)14-17-9-5-6-10-18(17)19/h2-10H,11-14H2,1H3
InChIKeyRRMQOHPMOGFFBZ-UHFFFAOYSA-N
MW393.27 g/mol
LogP4.27
Rot. Bonds7

About 4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one

4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one (PubChem CID 86212404) has the molecular formula C18H20INO and a molecular weight of 393.27 g/mol. Its IUPAC name is 4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one.

Molecular Properties

Compound Name4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one
PubChem CID86212404
Molecular FormulaC18H20INO
Molecular Weight393.27 g/mol
Exact Mass393.06
IUPAC Name4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one
SMILESCC(=O)CCN(Cc1ccccc1)Cc1ccccc1I
InChIInChI=1S/C18H20INO/c1-15(21)11-12-20(13-16-7-3-2-4-8-16)14-17-9-5-6-10-18(17)19/h2-10H,11-14H2,1H3
InChIKeyRRMQOHPMOGFFBZ-UHFFFAOYSA-N
XLogP4.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one
CID 86212256
azane;3-(dibenzylamino)propanoic acid
CID 162310692
5-[benzyl(ethyl)amino]pentan-2-one
CID 62050785
2-[[benzyl-[2-(dimethylamino)ethyl]amino]methyl]phenol;oxalic acid
CID 126468036
2-[(2-iodophenyl)methyl-methylamino]acetic acid
CID 66568489
1-[benzyl(2-hydroxyethyl)amino]propan-2-one
CID 20674857
3-[benzyl-(3-oxo-3-phenylpropyl)amino]-1-phenylpropan-1-one
CID 135021147
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
3-(dibenzylamino)-1-(4-methylphenyl)propan-1-one;hydrochloride
CID 3064601
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
N-[(2-iodophenyl)methyl]-N-propa-1,2-dienylacetamide
CID 86040463
4-(dibenzylamino)butanehydrazide
CID 130159101

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one?
The IUPAC name of 4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one (CID 86212404) is 4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one.
What is the SMILES notation for 4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one?
The canonical SMILES for 4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one is CC(=O)CCN(Cc1ccccc1)Cc1ccccc1I.
What is the InChIKey of 4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one?
The InChIKey is RRMQOHPMOGFFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20INO/c1-15(21)11-12-20(13-16-7-3-2-4-8-16)14-17-9-5-6-10-18(17)19/h2-10H,11-14H2,1H3.
What are the key properties of 4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one?
4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one has a molecular weight of 393.27 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one is sourced from PubChem (CID 86212404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).