(1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine

C16H26N2S — CID 99615093

IUPAC(1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine
SMILESCSC[C@@H](NCC1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C16H26N2S/c1-18-10-8-14(9-11-18)12-17-16(13-19-2)15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3/t16-/m1/s1
InChIKeyUZGMMEJWJSNJLQ-MRXNPFEDSA-N
MW278.46 g/mol
LogP3.02
Rot. Bonds6

About (1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine

(1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine (PubChem CID 99615093) has the molecular formula C16H26N2S and a molecular weight of 278.46 g/mol. Its IUPAC name is (1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine.

Molecular Properties

Compound Name(1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine
PubChem CID99615093
Molecular FormulaC16H26N2S
Molecular Weight278.46 g/mol
Exact Mass278.18
IUPAC Name(1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine
SMILESCSC[C@@H](NCC1CCN(C)CC1)c1ccccc1
InChIInChI=1S/C16H26N2S/c1-18-10-8-14(9-11-18)12-17-16(13-19-2)15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3/t16-/m1/s1
InChIKeyUZGMMEJWJSNJLQ-MRXNPFEDSA-N
XLogP3.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-N-[(1-methylpiperidin-4-yl)methyl]-1-phenylethanamine
CID 103464163
3-[(1-methylpiperidin-4-yl)methylamino]-3-phenylpropanenitrile
CID 55117440
N-[(1-methylpyrrolidin-3-yl)methyl]-1-phenylbutan-1-amine
CID 60856064
3-[(1-methylpyrrolidin-3-yl)methylamino]-3-phenylpropanenitrile
CID 55117722
(2R)-2-(cyclopropylmethylamino)-2-phenylethanol
CID 93471769
N',N'-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]-1-phenylethane-1,2-diamine
CID 62656324
(1S)-1-(3-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 81365320
tert-butyl 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 113257732
2-methoxy-N-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)methyl]-1-phenylethanamine
CID 103464090
1-phenyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]propan-1-amine
CID 61206975
(1R)-1-(2-methoxyphenyl)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 81397127
(1R)-1-(2-fluorophenyl)-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 81379999

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine?
The IUPAC name of (1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine (CID 99615093) is (1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine.
What is the SMILES notation for (1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine?
The canonical SMILES for (1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine is CSC[C@@H](NCC1CCN(C)CC1)c1ccccc1.
What is the InChIKey of (1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine?
The InChIKey is UZGMMEJWJSNJLQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H26N2S/c1-18-10-8-14(9-11-18)12-17-16(13-19-2)15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3/t16-/m1/s1.
What are the key properties of (1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine?
(1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine has a molecular weight of 278.46 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(1-methylpiperidin-4-yl)methyl]-2-methylsulfanyl-1-phenylethanamine is sourced from PubChem (CID 99615093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).