[2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride

C14H20ClIN2O — CID 119467434

IUPAC[2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride
SMILESCc1ccc(I)c(C(=O)N2CCCCC2CN)c1.Cl
InChIInChI=1S/C14H19IN2O.ClH/c1-10-5-6-13(15)12(8-10)14(18)17-7-3-2-4-11(17)9-16;/h5-6,8,11H,2-4,7,9,16H2,1H3;1H
InChIKeyYRHWNSUXLQJFIX-UHFFFAOYSA-N
MW394.68 g/mol
LogP2.97
Rot. Bonds2

About [2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride

[2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride (PubChem CID 119467434) has the molecular formula C14H20ClIN2O and a molecular weight of 394.68 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride
PubChem CID119467434
Molecular FormulaC14H20ClIN2O
Molecular Weight394.68 g/mol
Exact Mass394.03
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride
SMILESCc1ccc(I)c(C(=O)N2CCCCC2CN)c1.Cl
InChIInChI=1S/C14H19IN2O.ClH/c1-10-5-6-13(15)12(8-10)14(18)17-7-3-2-4-11(17)9-16;/h5-6,8,11H,2-4,7,9,16H2,1H3;1H
InChIKeyYRHWNSUXLQJFIX-UHFFFAOYSA-N
XLogP2.97
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.68
LogP ≤ 52.97
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

[2-(aminomethyl)azepan-1-yl]-(2,4-dimethylphenyl)methanone
CID 116639963
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone
CID 124517231
[2-(aminomethyl)piperidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 119466148
[2-(aminomethyl)pyrrolidin-1-yl]-(3-iodo-2-methylphenyl)methanone;hydrochloride
CID 119633627
[2-(aminomethyl)piperidin-1-yl]-(4-fluoro-2-iodophenyl)methanone
CID 113265487
(2-amino-5-methylphenyl)-(2-ethylpiperidin-1-yl)methanone
CID 62510714
[2-(2-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112057
(2,5-dimethylphenyl)-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116635982
[2-(aminomethyl)piperidin-1-yl]-(2-methyl-1H-pyrrol-3-yl)methanone
CID 119469360
[2-(bromomethyl)piperidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 80658369
[2-(aminomethyl)azepan-1-yl]-(5-methyl-1-benzofuran-2-yl)methanone
CID 116639875
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-(2,6-dimethylquinolin-3-yl)methanone
CID 124699298

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride (CID 119467434) is [2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride is Cc1ccc(I)c(C(=O)N2CCCCC2CN)c1.Cl.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride?
The InChIKey is YRHWNSUXLQJFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IN2O.ClH/c1-10-5-6-13(15)12(8-10)14(18)17-7-3-2-4-11(17)9-16;/h5-6,8,11H,2-4,7,9,16H2,1H3;1H.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride?
[2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride has a molecular weight of 394.68 g/mol, XLogP of 2.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone;hydrochloride is sourced from PubChem (CID 119467434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).