1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one

C10H11ClINO — CID 174689259

IUPAC1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one
SMILESCCC(=O)c1c(Cl)cc(I)cc1CN
InChIInChI=1S/C10H11ClINO/c1-2-9(14)10-6(5-13)3-7(12)4-8(10)11/h3-4H,2,5,13H2,1H3
InChIKeyXMQZYCVIKUIVOV-UHFFFAOYSA-N
MW323.56 g/mol
LogP3.00
Rot. Bonds3

About 1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one

1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one (PubChem CID 174689259) has the molecular formula C10H11ClINO and a molecular weight of 323.56 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one
PubChem CID174689259
Molecular FormulaC10H11ClINO
Molecular Weight323.56 g/mol
Exact Mass322.96
IUPAC Name1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one
SMILESCCC(=O)c1c(Cl)cc(I)cc1CN
InChIInChI=1S/C10H11ClINO/c1-2-9(14)10-6(5-13)3-7(12)4-8(10)11/h3-4H,2,5,13H2,1H3
InChIKeyXMQZYCVIKUIVOV-UHFFFAOYSA-N
XLogP3.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.56
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
2-chloro-1-(2,6-dichloro-4-iodophenyl)ethanone
CID 130153516
1-[2-chloro-6-(chloromethyl)phenyl]propan-1-one
CID 130926000
2-bromo-1-(2-chloro-4-iodo-6-methylphenyl)ethanone
CID 171004392
1-(2,4,6-trichloro-3-pyridinyl)propan-1-one
CID 167053835
methyl 2-(2-chloro-6-ethyl-4-iodophenyl)acetate
CID 86229799
1-(2-chloro-4-iodophenyl)butan-2-one
CID 147711432
1-[4-(aminomethyl)-2,6-dihydroxyphenyl]propan-1-one
CID 174479734
ethyl 3-chloro-5-iodo-2-methylbenzoate
CID 107097679
1-[2-(2-chlorophenyl)-4-iodophenyl]propan-1-one
CID 174383216
bis[2-(aminomethyl)-4-iodophenyl]methanone
CID 150547440
2-amino-1-(2,4,6-trichlorophenyl)ethanone
CID 70444583

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one?
The IUPAC name of 1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one (CID 174689259) is 1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one?
The canonical SMILES for 1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one is CCC(=O)c1c(Cl)cc(I)cc1CN.
What is the InChIKey of 1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one?
The InChIKey is XMQZYCVIKUIVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClINO/c1-2-9(14)10-6(5-13)3-7(12)4-8(10)11/h3-4H,2,5,13H2,1H3.
What are the key properties of 1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one?
1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one has a molecular weight of 323.56 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-6-chloro-4-iodophenyl]propan-1-one is sourced from PubChem (CID 174689259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).