2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride

C18H25Cl3N4 — CID 154894733

IUPAC2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride
SMILESCl.Cl.NCCc1cccc(CN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIInChI=1S/C18H23ClN4.2ClH/c19-17-4-5-18(21-13-17)23-10-8-22(9-11-23)14-16-3-1-2-15(12-16)6-7-20;;/h1-5,12-13H,6-11,14,20H2;2*1H
InChIKeyOJHIDBVVKDKNFS-UHFFFAOYSA-N
MW403.79 g/mol
LogP3.40
Rot. Bonds5

About 2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride

2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride (PubChem CID 154894733) has the molecular formula C18H25Cl3N4 and a molecular weight of 403.79 g/mol. Its IUPAC name is 2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride.

Molecular Properties

Compound Name2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride
PubChem CID154894733
Molecular FormulaC18H25Cl3N4
Molecular Weight403.79 g/mol
Exact Mass402.11
IUPAC Name2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride
SMILESCl.Cl.NCCc1cccc(CN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIInChI=1S/C18H23ClN4.2ClH/c19-17-4-5-18(21-13-17)23-10-8-22(9-11-23)14-16-3-1-2-15(12-16)6-7-20;;/h1-5,12-13H,6-11,14,20H2;2*1H
InChIKeyOJHIDBVVKDKNFS-UHFFFAOYSA-N
XLogP3.40
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]benzoic acid
CID 122028627
5-chloro-4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]thiadiazole
CID 56820417
N-[4-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 122157779
1-benzyl-4-[5-(bromomethyl)-2-pyridinyl]piperazine
CID 107079127
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
6-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 174565375
6-(4-benzylpiperazin-1-yl)pyridine-3-carboximidamide
CID 24704018
5-chloro-2-(2,5-dihydropyrrol-1-yl)pyridine
CID 172881511
1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butan-2-amine
CID 82167513
1-(5-chloro-2-pyridinyl)-4-[2-(4-methyl-3-pentylphenyl)ethyl]piperazine;hydrochloride
CID 44553412
[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methanesulfinate
CID 174401192
1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-methylpropan-2-ol
CID 63237417

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride?
The IUPAC name of 2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride (CID 154894733) is 2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride.
What is the SMILES notation for 2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride?
The canonical SMILES for 2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride is Cl.Cl.NCCc1cccc(CN2CCN(c3ccc(Cl)cn3)CC2)c1.
What is the InChIKey of 2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride?
The InChIKey is OJHIDBVVKDKNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN4.2ClH/c19-17-4-5-18(21-13-17)23-10-8-22(9-11-23)14-16-3-1-2-15(12-16)6-7-20;;/h1-5,12-13H,6-11,14,20H2;2*1H.
What are the key properties of 2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride?
2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride has a molecular weight of 403.79 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(5-chloro-2-pyridinyl)piperazin-1-yl]methyl]phenyl]ethanamine;dihydrochloride is sourced from PubChem (CID 154894733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).