4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine

C17H28N2OS — CID 115688240

IUPAC4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine
SMILESCC(CCS(C)=O)NCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C17H28N2OS/c1-15(10-13-21(2)20)18-14-16-6-8-17(9-7-16)19-11-4-3-5-12-19/h6-9,15,18H,3-5,10-14H2,1-2H3
InChIKeyUQNSAKQMPCKELO-UHFFFAOYSA-N
MW308.49 g/mol
LogP2.92
Rot. Bonds7

About 4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine

4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine (PubChem CID 115688240) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine
PubChem CID115688240
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine
SMILESCC(CCS(C)=O)NCc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C17H28N2OS/c1-15(10-13-21(2)20)18-14-16-6-8-17(9-7-16)19-11-4-3-5-12-19/h6-9,15,18H,3-5,10-14H2,1-2H3
InChIKeyUQNSAKQMPCKELO-UHFFFAOYSA-N
XLogP2.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine
CID 115688233
N-[(4-piperidin-1-ylphenyl)methyl]propan-2-amine
CID 7060595
2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 115632651
3-methyl-2-[(4-piperidin-1-ylphenyl)methylamino]butan-1-ol
CID 79254755
methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate
CID 115908205
1-[(4-piperidin-1-ylphenyl)methyl]-3-propan-2-ylurea
CID 47278796
methyl 2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanoate
CID 60781924
N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115768175
N,N-dimethyl-2-[(4-pyrrolidin-1-ylphenyl)methylamino]propanamide
CID 43778128
N-[(3-methylphenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688195
(1R)-1-(furan-2-yl)-N-[(4-piperidin-1-ylphenyl)methyl]ethanamine
CID 81392851
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine?
The IUPAC name of 4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine (CID 115688240) is 4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine.
What is the SMILES notation for 4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine?
The canonical SMILES for 4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine is CC(CCS(C)=O)NCc1ccc(N2CCCCC2)cc1.
What is the InChIKey of 4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine?
The InChIKey is UQNSAKQMPCKELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-15(10-13-21(2)20)18-14-16-6-8-17(9-7-16)19-11-4-3-5-12-19/h6-9,15,18H,3-5,10-14H2,1-2H3.
What are the key properties of 4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine?
4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine has a molecular weight of 308.49 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinyl-N-[(4-piperidin-1-ylphenyl)methyl]butan-2-amine is sourced from PubChem (CID 115688240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).