(4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone

C13H17IN2O — CID 79879651

IUPAC(4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone
SMILESCC1CN(C(=O)c2cccc(I)c2)CCC1N
InChIInChI=1S/C13H17IN2O/c1-9-8-16(6-5-12(9)15)13(17)10-3-2-4-11(14)7-10/h2-4,7,9,12H,5-6,8,15H2,1H3
InChIKeyZRSJAHMXMVKNNJ-UHFFFAOYSA-N
MW344.20 g/mol
LogP2.10
Rot. Bonds1

About (4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone

(4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone (PubChem CID 79879651) has the molecular formula C13H17IN2O and a molecular weight of 344.20 g/mol. Its IUPAC name is (4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone.

Molecular Properties

Compound Name(4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone
PubChem CID79879651
Molecular FormulaC13H17IN2O
Molecular Weight344.20 g/mol
Exact Mass344.04
IUPAC Name(4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone
SMILESCC1CN(C(=O)c2cccc(I)c2)CCC1N
InChIInChI=1S/C13H17IN2O/c1-9-8-16(6-5-12(9)15)13(17)10-3-2-4-11(14)7-10/h2-4,7,9,12H,5-6,8,15H2,1H3
InChIKeyZRSJAHMXMVKNNJ-UHFFFAOYSA-N
XLogP2.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 52.10
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

[(3R)-3-aminopyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 81469857
(4-aminopiperidin-1-yl)-(3-iodophenyl)methanone
CID 43556170
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727567
[3-(hydroxymethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 62371120
4-(4-amino-3-methylpiperidine-1-carbonyl)-1-methylpyridin-2-one
CID 113263748
(4-amino-3,3-dimethylpiperidin-1-yl)-(3-iodophenyl)methanone;hydrochloride
CID 120819588
[3-(bromomethyl)pyrrolidin-1-yl]-(3-iodophenyl)methanone
CID 80668330
(4-amino-3-methylpiperidin-1-yl)-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119592466
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone
CID 79879858
(3-iodophenyl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 66371264
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 119592537
[3-(dimethylamino)piperidin-1-yl]-(3-iodophenyl)methanone
CID 63079570

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone?
The IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone (CID 79879651) is (4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone.
What is the SMILES notation for (4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone?
The canonical SMILES for (4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone is CC1CN(C(=O)c2cccc(I)c2)CCC1N.
What is the InChIKey of (4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone?
The InChIKey is ZRSJAHMXMVKNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O/c1-9-8-16(6-5-12(9)15)13(17)10-3-2-4-11(14)7-10/h2-4,7,9,12H,5-6,8,15H2,1H3.
What are the key properties of (4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone?
(4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone has a molecular weight of 344.20 g/mol, XLogP of 2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone is sourced from PubChem (CID 79879651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).