N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine

C19H24ClN2S+ — CID 7370782

IUPACN-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine
SMILESCSc1ccc(C[NH+]2CCC(Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C19H23ClN2S/c1-23-17-8-6-15(7-9-17)14-22-12-10-16(11-13-22)21-19-5-3-2-4-18(19)20/h2-9,16,21H,10-14H2,1H3/p+1
InChIKeyNSACQXPROWRXTE-UHFFFAOYSA-O
MW347.94 g/mol
LogP3.72
Rot. Bonds5

About N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine

N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine (PubChem CID 7370782) has the molecular formula C19H24ClN2S+ and a molecular weight of 347.94 g/mol. Its IUPAC name is N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine.

Molecular Properties

Compound NameN-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine
PubChem CID7370782
Molecular FormulaC19H24ClN2S+
Molecular Weight347.94 g/mol
Exact Mass347.13
IUPAC NameN-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine
SMILESCSc1ccc(C[NH+]2CCC(Nc3ccccc3Cl)CC2)cc1
InChIInChI=1S/C19H23ClN2S/c1-23-17-8-6-15(7-9-17)14-22-12-10-16(11-13-22)21-19-5-3-2-4-18(19)20/h2-9,16,21H,10-14H2,1H3/p+1
InChIKeyNSACQXPROWRXTE-UHFFFAOYSA-O
XLogP3.72
TPSA16.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.94
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-chlorophenyl)-1-[(2-methoxyphenyl)methyl]piperidin-1-ium-4-amine
CID 7366693
N-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]-4-methylsulfanylbenzamide
CID 8590292
4-N-(2-chlorophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 117027455
N-(2-chlorophenyl)-1-cyclopentylpiperidin-1-ium-4-amine
CID 7370784
1-methyl-4-[(4-methylsulfanylphenyl)methyl]piperazine-1,4-diium
CID 6920428
N-(2-chlorophenyl)-1-pent-1-ynylpiperidin-4-amine
CID 70079264
(3R)-1-benzyl-N-(2-chloro-4-nitrophenyl)pyrrolidin-1-ium-3-amine
CID 9109136
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-N-(2-chlorophenyl)benzamide
CID 6968884
1-(2-methoxyphenyl)-4-[1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-yl]piperazin-4-ium
CID 7329152
2-chloro-N-(3-methylcyclobutyl)aniline
CID 104860161
N-(2-chlorophenyl)-1,1-dioxothian-4-amine
CID 43511535
2-[(1-benzylpiperidin-1-ium-4-yl)amino]-4-ethyl-1H-pyrimidin-6-one
CID 135617399

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine?
The IUPAC name of N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine (CID 7370782) is N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine.
What is the SMILES notation for N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine?
The canonical SMILES for N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine is CSc1ccc(C[NH+]2CCC(Nc3ccccc3Cl)CC2)cc1.
What is the InChIKey of N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine?
The InChIKey is NSACQXPROWRXTE-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23ClN2S/c1-23-17-8-6-15(7-9-17)14-22-12-10-16(11-13-22)21-19-5-3-2-4-18(19)20/h2-9,16,21H,10-14H2,1H3/p+1.
What are the key properties of N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine?
N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine has a molecular weight of 347.94 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-1-[(4-methylsulfanylphenyl)methyl]piperidin-1-ium-4-amine is sourced from PubChem (CID 7370782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).