1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine

C21H25Cl3N2S — CID 143508395

IUPAC1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine
SMILESCCCSNCC1CCC(c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25Cl3N2S/c1-2-11-27-25-13-15-3-10-21(19-9-6-17(23)12-20(19)24)26(14-15)18-7-4-16(22)5-8-18/h4-9,12,15,21,25H,2-3,10-11,13-14H2,1H3
InChIKeyALYULVSSCVTIKV-UHFFFAOYSA-N
MW443.87 g/mol
LogP7.25
Rot. Bonds7

About 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine

1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine (PubChem CID 143508395) has the molecular formula C21H25Cl3N2S and a molecular weight of 443.87 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine
PubChem CID143508395
Molecular FormulaC21H25Cl3N2S
Molecular Weight443.87 g/mol
Exact Mass442.08
IUPAC Name1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine
SMILESCCCSNCC1CCC(c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H25Cl3N2S/c1-2-11-27-25-13-15-3-10-21(19-9-6-17(23)12-20(19)24)26(14-15)18-7-4-16(22)5-8-18/h4-9,12,15,21,25H,2-3,10-11,13-14H2,1H3
InChIKeyALYULVSSCVTIKV-UHFFFAOYSA-N
XLogP7.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.87
LogP ≤ 57.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-methylmethanamine
CID 71176030
1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-naphthalen-1-ylsulfanylmethanamine
CID 143508555
N-[[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]pyridin-4-amine
CID 58957089
1-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-[(3,4-difluorophenyl)methyl]methanamine
CID 58957022
N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]ethanesulfonamide
CID 58957061
1-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-2,4-dimethylpiperazine
CID 58956900
N-[[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]methyl]-4-isocyanobenzamide
CID 58956961
1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-[(4-fluoro-3-methylphenoxy)methyl]piperidine
CID 143508323
N-[2-[(3S,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 58956980
1-[(3R,6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]ethanone
CID 58956949
(6S)-1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidine-3-carboxylic acid
CID 58956898
4-(4-chlorophenyl)-5-(2,4-dichlorophenyl)-2-propylmorpholine
CID 59435462

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine?
The IUPAC name of 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine (CID 143508395) is 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine?
The canonical SMILES for 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine is CCCSNCC1CCC(c2ccc(Cl)cc2Cl)N(c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine?
The InChIKey is ALYULVSSCVTIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl3N2S/c1-2-11-27-25-13-15-3-10-21(19-9-6-17(23)12-20(19)24)26(14-15)18-7-4-16(22)5-8-18/h4-9,12,15,21,25H,2-3,10-11,13-14H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine?
1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine has a molecular weight of 443.87 g/mol, XLogP of 7.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-6-(2,4-dichlorophenyl)piperidin-3-yl]-N-propylsulfanylmethanamine is sourced from PubChem (CID 143508395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).