1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride

C16H26Cl2N2O — CID 120841087

IUPAC1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
SMILESCCOc1c(Cl)cccc1CN1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C16H25ClN2O.ClH/c1-3-20-16-14(6-4-8-15(16)17)11-19-9-5-7-13(10-19)12(2)18;/h4,6,8,12-13H,3,5,7,9-11,18H2,1-2H3;1H
InChIKeyYKOPXERFRUFTGS-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.72
Rot. Bonds5

About 1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride

1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride (PubChem CID 120841087) has the molecular formula C16H26Cl2N2O and a molecular weight of 333.30 g/mol. Its IUPAC name is 1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
PubChem CID120841087
Molecular FormulaC16H26Cl2N2O
Molecular Weight333.30 g/mol
Exact Mass332.14
IUPAC Name1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
SMILESCCOc1c(Cl)cccc1CN1CCCC(C(C)N)C1.Cl
InChIInChI=1S/C16H25ClN2O.ClH/c1-3-20-16-14(6-4-8-15(16)17)11-19-9-5-7-13(10-19)12(2)18;/h4,6,8,12-13H,3,5,7,9-11,18H2,1-2H3;1H
InChIKeyYKOPXERFRUFTGS-UHFFFAOYSA-N
XLogP3.72
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2,3-dichlorophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103975543
1-[1-(naphthalen-1-ylmethyl)pyrrolidin-3-yl]ethanamine
CID 112630234
1-[1-[(5-chloroquinolin-8-yl)methyl]piperidin-3-yl]ethanamine
CID 115741490
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 63848044
(3S)-1-[(3-chloro-2-ethoxyphenyl)methyl]-3-methylpiperazine;hydrochloride
CID 120845844
1-[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120966307
1-[1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103975682
1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-4-yl]-N-methylmethanamine
CID 120838975
(1S)-1-[(3S)-1-benzylpyrrolidin-3-yl]ethanamine;dihydrochloride
CID 71741811
1-[1-[[2-(methoxymethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975618
1-[(3-chloro-2-ethoxyphenyl)methyl]piperazine
CID 120833653
1-[1-(1-benzothiophen-3-ylmethyl)piperidin-3-yl]ethanamine;hydrochloride
CID 119925714

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride?
The IUPAC name of 1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride (CID 120841087) is 1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride?
The canonical SMILES for 1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride is CCOc1c(Cl)cccc1CN1CCCC(C(C)N)C1.Cl.
What is the InChIKey of 1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride?
The InChIKey is YKOPXERFRUFTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O.ClH/c1-3-20-16-14(6-4-8-15(16)17)11-19-9-5-7-13(10-19)12(2)18;/h4,6,8,12-13H,3,5,7,9-11,18H2,1-2H3;1H.
What are the key properties of 1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride?
1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride has a molecular weight of 333.30 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-chloro-2-ethoxyphenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride is sourced from PubChem (CID 120841087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).