1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one

C17H18INO — CID 86212256

IUPAC1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one
SMILESCC(=O)CN(Cc1ccccc1)Cc1ccccc1I
InChIInChI=1S/C17H18INO/c1-14(20)11-19(12-15-7-3-2-4-8-15)13-16-9-5-6-10-17(16)18/h2-10H,11-13H2,1H3
InChIKeyNDQKERDHWOEVAX-UHFFFAOYSA-N
MW379.24 g/mol
LogP3.88
Rot. Bonds6

About 1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one

1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one (PubChem CID 86212256) has the molecular formula C17H18INO and a molecular weight of 379.24 g/mol. Its IUPAC name is 1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one.

Molecular Properties

Compound Name1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one
PubChem CID86212256
Molecular FormulaC17H18INO
Molecular Weight379.24 g/mol
Exact Mass379.04
IUPAC Name1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one
SMILESCC(=O)CN(Cc1ccccc1)Cc1ccccc1I
InChIInChI=1S/C17H18INO/c1-14(20)11-19(12-15-7-3-2-4-8-15)13-16-9-5-6-10-17(16)18/h2-10H,11-13H2,1H3
InChIKeyNDQKERDHWOEVAX-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.24
LogP ≤ 53.88
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

4-[benzyl-[(2-iodophenyl)methyl]amino]butan-2-one
CID 86212404
1-[benzyl(2-hydroxyethyl)amino]propan-2-one
CID 20674857
N,N-dibenzyl-2-methylbut-2-en-1-amine
CID 78088479
1-[benzyl(1H-pyrrol-2-ylmethyl)amino]-3-methylbutan-2-one
CID 176995296
2-[benzyl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 39385257
N-[(2-iodophenyl)methyl]-N-propa-1,2-dienylacetamide
CID 86040463
5-[benzyl(ethyl)amino]pentan-2-one
CID 62050785
1-[benzyl(2-hydroxyethyl)amino]-3-methylbutan-2-one
CID 79395191
benzene;1-phenylpropan-2-one
CID 21430852
2-[(2-iodophenyl)methyl-methylamino]-1-(4-phenylmethoxyphenyl)ethanone
CID 10390011
2-(dibenzylamino)-N-methoxy-N-methylacetamide
CID 15314218
2-[(dibenzylamino)methyl]-6-methylphenol;hydrochloride
CID 17382576

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one?
The IUPAC name of 1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one (CID 86212256) is 1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one.
What is the SMILES notation for 1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one?
The canonical SMILES for 1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one is CC(=O)CN(Cc1ccccc1)Cc1ccccc1I.
What is the InChIKey of 1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one?
The InChIKey is NDQKERDHWOEVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18INO/c1-14(20)11-19(12-15-7-3-2-4-8-15)13-16-9-5-6-10-17(16)18/h2-10H,11-13H2,1H3.
What are the key properties of 1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one?
1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one has a molecular weight of 379.24 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl-[(2-iodophenyl)methyl]amino]propan-2-one is sourced from PubChem (CID 86212256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).