[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride

C15H22ClIN2O2 — CID 119517181

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCC(C(C)N)CC2)c(I)c1.Cl
InChIInChI=1S/C15H21IN2O2.ClH/c1-10(17)11-5-7-18(8-6-11)15(19)13-4-3-12(20-2)9-14(13)16;/h3-4,9-11H,5-8,17H2,1-2H3;1H
InChIKeyOECMAEKHYMXUFC-UHFFFAOYSA-N
MW424.71 g/mol
LogP2.92
Rot. Bonds3

About [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride

[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride (PubChem CID 119517181) has the molecular formula C15H22ClIN2O2 and a molecular weight of 424.71 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride
PubChem CID119517181
Molecular FormulaC15H22ClIN2O2
Molecular Weight424.71 g/mol
Exact Mass424.04
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride
SMILESCOc1ccc(C(=O)N2CCC(C(C)N)CC2)c(I)c1.Cl
InChIInChI=1S/C15H21IN2O2.ClH/c1-10(17)11-5-7-18(8-6-11)15(19)13-4-3-12(20-2)9-14(13)16;/h3-4,9-11H,5-8,17H2,1-2H3;1H
InChIKeyOECMAEKHYMXUFC-UHFFFAOYSA-N
XLogP2.92
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.71
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(1-aminoethyl)pyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 115969440
(2-hydroxy-4-methoxyphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103711808
[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-5-methylphenyl)methanone
CID 119518219
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyanilino)phenyl]methanone;hydrochloride
CID 119517512
[4-(1-aminoethyl)piperidin-1-yl]-(5-bromo-2-iodophenyl)methanone
CID 103806414
[4-(1-hydroxyethyl)piperidin-1-yl]-(4-methoxy-2-methylphenyl)methanone
CID 111463007
[4-(1-aminoethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672038
[4-(1-aminoethyl)piperidin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106502596
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 98523636
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride
CID 119518483
[4-(1-aminoethyl)piperidin-1-yl]-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 119517185
[4-(1-aminoethyl)piperidin-1-yl]-[2-(4-methoxyphenoxy)-5-nitrophenyl]methanone
CID 119520828

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride (CID 119517181) is [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride is COc1ccc(C(=O)N2CCC(C(C)N)CC2)c(I)c1.Cl.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride?
The InChIKey is OECMAEKHYMXUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O2.ClH/c1-10(17)11-5-7-18(8-6-11)15(19)13-4-3-12(20-2)9-14(13)16;/h3-4,9-11H,5-8,17H2,1-2H3;1H.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride?
[4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride has a molecular weight of 424.71 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(2-iodo-4-methoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119517181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).