(3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

C14H20ClIN2O — CID 119395286

IUPAC(3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2cccc(I)c2)C1.Cl
InChIInChI=1S/C14H19IN2O.ClH/c1-16-9-11-4-3-7-17(10-11)14(18)12-5-2-6-13(15)8-12;/h2,5-6,8,11,16H,3-4,7,9-10H2,1H3;1H
InChIKeyOBGBUNYVPDWVDH-UHFFFAOYSA-N
MW394.68 g/mol
LogP2.78
Rot. Bonds3

About (3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride

(3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (PubChem CID 119395286) has the molecular formula C14H20ClIN2O and a molecular weight of 394.68 g/mol. Its IUPAC name is (3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
PubChem CID119395286
Molecular FormulaC14H20ClIN2O
Molecular Weight394.68 g/mol
Exact Mass394.03
IUPAC Name(3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2cccc(I)c2)C1.Cl
InChIInChI=1S/C14H19IN2O.ClH/c1-16-9-11-4-3-7-17(10-11)14(18)12-5-2-6-13(15)8-12;/h2,5-6,8,11,16H,3-4,7,9-10H2,1H3;1H
InChIKeyOBGBUNYVPDWVDH-UHFFFAOYSA-N
XLogP2.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.68
LogP ≤ 52.78
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

(3-hydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61204151
[3-(methylaminomethyl)piperidin-1-yl]-[3-(pyrrolidin-1-ylmethyl)phenyl]methanone;dihydrochloride
CID 119398103
[3-(methylaminomethyl)piperidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 61205641
(3-ethoxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397688
(3,4-dihydroxyphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107728705
(2-hydroxy-5-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 107732049
N,N-diethyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119396973
[3-(methylaminomethyl)piperidin-1-yl]-quinolin-6-ylmethanone;dihydrochloride
CID 119398124
N-cyclopentyl-3-[3-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide;hydrochloride
CID 119394896
[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398113
(3-imidazol-1-ylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 122147578
[3-(methylaminomethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119398801

Frequently Asked Questions

What is the IUPAC name of (3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride (CID 119395286) is (3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is CNCC1CCCN(C(=O)c2cccc(I)c2)C1.Cl.
What is the InChIKey of (3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
The InChIKey is OBGBUNYVPDWVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O.ClH/c1-16-9-11-4-3-7-17(10-11)14(18)12-5-2-6-13(15)8-12;/h2,5-6,8,11,16H,3-4,7,9-10H2,1H3;1H.
What are the key properties of (3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride?
(3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride has a molecular weight of 394.68 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-iodophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 119395286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).