1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride

C14H18Cl4N2O2 — CID 119468976

IUPAC1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H17Cl3N2O2.ClH/c15-10-5-12(17)13(6-11(10)16)21-8-14(20)19-4-2-1-3-9(19)7-18;/h5-6,9H,1-4,7-8,18H2;1H
InChIKeyZYNXKIQSBIXJQW-UHFFFAOYSA-N
MW388.12 g/mol
LogP3.79
Rot. Bonds4

About 1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride

1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride (PubChem CID 119468976) has the molecular formula C14H18Cl4N2O2 and a molecular weight of 388.12 g/mol. Its IUPAC name is 1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
PubChem CID119468976
Molecular FormulaC14H18Cl4N2O2
Molecular Weight388.12 g/mol
Exact Mass386.01
IUPAC Name1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
SMILESCl.NCC1CCCCN1C(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H17Cl3N2O2.ClH/c15-10-5-12(17)13(6-11(10)16)21-8-14(20)19-4-2-1-3-9(19)7-18;/h5-6,9H,1-4,7-8,18H2;1H
InChIKeyZYNXKIQSBIXJQW-UHFFFAOYSA-N
XLogP3.79
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.12
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(aminomethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119467089
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119466153
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119633334
1-[2-(aminomethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 119467090
1-[2-(aminomethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 119468063
2-(2-chloro-5-methylphenoxy)-1-(2-ethylpiperidin-1-yl)ethanone
CID 112978935
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
1-[2-(aminomethyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;hydrochloride
CID 119468471
1-[2-(aminomethyl)piperidin-1-yl]-2-(4-ethoxyphenoxy)ethanone;hydrochloride
CID 119468043
1-[(2R)-2-(pyrrolidin-1-ylmethyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 70863784
1-[2-(aminomethyl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119468531

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride (CID 119468976) is 1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride is Cl.NCC1CCCCN1C(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
The InChIKey is ZYNXKIQSBIXJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl3N2O2.ClH/c15-10-5-12(17)13(6-11(10)16)21-8-14(20)19-4-2-1-3-9(19)7-18;/h5-6,9H,1-4,7-8,18H2;1H.
What are the key properties of 1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride?
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride has a molecular weight of 388.12 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 119468976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).