[3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone

C13H17IN2O — CID 172646765

IUPAC[3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CC(N(C)C)C2)ccc1I
InChIInChI=1S/C13H17IN2O/c1-9-6-10(4-5-12(9)14)13(17)16-7-11(8-16)15(2)3/h4-6,11H,7-8H2,1-3H3
InChIKeyWLFOTYMBPWNEHD-UHFFFAOYSA-N
MW344.20 g/mol
LogP1.99
Rot. Bonds2

About [3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone

[3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone (PubChem CID 172646765) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is [3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone
PubChem CID172646765
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC Name[3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone
SMILESCc1cc(C(=O)N2CC(N(C)C)C2)ccc1I
InChIInChI=1S/C13H17IN2O/c1-9-6-10(4-5-12(9)14)13(17)16-7-11(8-16)15(2)3/h4-6,11H,7-8H2,1-3H3
InChIKeyWLFOTYMBPWNEHD-UHFFFAOYSA-N
XLogP1.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 51.99
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-amino-3-chlorophenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 172646832
[3-(dimethylamino)pyrrolidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 63528357
[3-(dimethylamino)azetidin-1-yl]-(4-methoxyphenyl)methanone
CID 143566015
(4-bromo-2-methylphenyl)-[3-(dimethylamino)azetidin-1-yl]methanone
CID 172646801
[3-(dimethylamino)azetidin-1-yl]-(4-fluoro-2-iodophenyl)methanone
CID 172646725
[3-(dimethylamino)pyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 71166836
(3S,6R)-1-(3-chloro-4-methylbenzoyl)-6-(dimethylamino)azepane-3-carboxylic acid
CID 170504472
(3-aminoazetidin-1-yl)-(3-chloro-4-iodophenyl)methanone
CID 103209522
[3-(dimethylamino)azetidin-1-yl]-(2-fluoro-5-iodophenyl)methanone
CID 172646753
[3-(dimethylamino)azetidin-1-yl]-(2-fluoro-3-iodophenyl)methanone
CID 172646755
[3-(dimethylamino)azetidin-1-yl]-(2-fluoro-6-iodophenyl)methanone
CID 172646736
[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-[3-methyl-4-(2-methylpentan-2-yl)phenyl]methanone
CID 130399840

Frequently Asked Questions

What is the IUPAC name of [3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone?
The IUPAC name of [3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone (CID 172646765) is [3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone.
What is the SMILES notation for [3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone?
The canonical SMILES for [3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone is Cc1cc(C(=O)N2CC(N(C)C)C2)ccc1I.
What is the InChIKey of [3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone?
The InChIKey is WLFOTYMBPWNEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O/c1-9-6-10(4-5-12(9)14)13(17)16-7-11(8-16)15(2)3/h4-6,11H,7-8H2,1-3H3.
What are the key properties of [3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone?
[3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone has a molecular weight of 344.20 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(dimethylamino)azetidin-1-yl]-(4-iodo-3-methylphenyl)methanone is sourced from PubChem (CID 172646765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).