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

C16H26N2O2S — CID 115688233

IUPAC4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine
SMILESCC(CCS(C)=O)NCc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C16H26N2O2S/c1-14(7-12-21(2)19)17-13-15-3-5-16(6-4-15)18-8-10-20-11-9-18/h3-6,14,17H,7-13H2,1-2H3
InChIKeyKQUFFBGPNDLCCL-UHFFFAOYSA-N
MW310.46 g/mol
LogP1.77
Rot. Bonds7

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

4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine (PubChem CID 115688233) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is 4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine
PubChem CID115688233
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine
SMILESCC(CCS(C)=O)NCc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C16H26N2O2S/c1-14(7-12-21(2)19)17-13-15-3-5-16(6-4-15)18-8-10-20-11-9-18/h3-6,14,17H,7-13H2,1-2H3
InChIKeyKQUFFBGPNDLCCL-UHFFFAOYSA-N
XLogP1.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-piperidin-1-ylphenyl)methyl]butan-2-amine
CID 115688240
(2R)-2-[(4-morpholin-4-ylphenyl)methylamino]propan-1-ol
CID 93082442
1-cyclopropyl-N-[(4-morpholin-4-ylphenyl)methyl]propan-2-amine
CID 63988276
4-methyl-3-[(4-morpholin-4-ylphenyl)methylamino]pentan-1-ol
CID 103700842
methyl 4-[(4-methylsulfinylbutan-2-ylamino)methyl]benzoate
CID 115908205
(1R)-1-(furan-2-yl)-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine
CID 81391853
N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115768175
2-methylsulfinyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]ethanamine
CID 115632651
4-methyl-N-[(4-morpholin-4-ylphenyl)methyl]oxan-4-amine
CID 115758040
4-[[[(1S)-1-(4-morpholin-4-ylphenyl)ethyl]amino]methyl]benzonitrile
CID 95586172
3-methyl-1-[(4-morpholin-4-ylphenyl)methylamino]butan-2-ol
CID 111422027
4-[[1-(4-morpholin-4-ylphenyl)ethylamino]methyl]benzonitrile;hydrochloride
CID 48634323

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine?
The IUPAC name of 4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine (CID 115688233) is 4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine.
What is the SMILES notation for 4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine?
The canonical SMILES for 4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine is CC(CCS(C)=O)NCc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine?
The InChIKey is KQUFFBGPNDLCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-14(7-12-21(2)19)17-13-15-3-5-16(6-4-15)18-8-10-20-11-9-18/h3-6,14,17H,7-13H2,1-2H3.
What are the key properties of 4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine?
4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine has a molecular weight of 310.46 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfinyl-N-[(4-morpholin-4-ylphenyl)methyl]butan-2-amine is sourced from PubChem (CID 115688233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).