3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol

C18H26N2OS — CID 111489104

IUPAC3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol
SMILESCN(Cc1csc(C(C)(C)C)n1)C(CCO)c1ccccc1
InChIInChI=1S/C18H26N2OS/c1-18(2,3)17-19-15(13-22-17)12-20(4)16(10-11-21)14-8-6-5-7-9-14/h5-9,13,16,21H,10-12H2,1-4H3
InChIKeyJZFSQHCXAUEWKG-UHFFFAOYSA-N
MW318.49 g/mol
LogP4.00
Rot. Bonds6

About 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol

3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol (PubChem CID 111489104) has the molecular formula C18H26N2OS and a molecular weight of 318.49 g/mol. Its IUPAC name is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol
PubChem CID111489104
Molecular FormulaC18H26N2OS
Molecular Weight318.49 g/mol
Exact Mass318.18
IUPAC Name3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol
SMILESCN(Cc1csc(C(C)(C)C)n1)C(CCO)c1ccccc1
InChIInChI=1S/C18H26N2OS/c1-18(2,3)17-19-15(13-22-17)12-20(4)16(10-11-21)14-8-6-5-7-9-14/h5-9,13,16,21H,10-12H2,1-4H3
InChIKeyJZFSQHCXAUEWKG-UHFFFAOYSA-N
XLogP4.00
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[methyl-[(2-propyl-1,3-thiazol-4-yl)methyl]amino]-3-phenylpropan-1-ol
CID 111489135
3-[methyl(thiophen-2-ylmethyl)amino]-3-phenylpropan-1-ol
CID 75514970
(3R)-3-[methyl-[(5-methylpyrazin-2-yl)methyl]amino]-3-phenylpropan-1-ol
CID 96519445
(3S)-3-[methyl-[(5-methylpyrazin-2-yl)methyl]amino]-3-phenylpropan-1-ol
CID 96519444
(3S)-3-[methyl-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]amino]-3-phenylpropan-1-ol
CID 97256570
3-[methyl-[(5-thiophen-2-yl-1,3-oxazol-2-yl)methyl]amino]-3-phenylpropan-1-ol
CID 111489158
(1S)-N-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-1-phenylethanamine
CID 114985501
3-[(2-tert-butyl-1,3-thiazol-4-yl)methylamino]butan-1-ol
CID 111436836
(3R)-3-[methyl-[(5-methylfuran-2-yl)methyl]amino]-3-phenylpropan-1-ol
CID 97159613
3-[methyl-[(2-nitrophenyl)methyl]amino]-3-phenylpropan-1-ol
CID 111489282
3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 111109919
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-ethyl-1-phenylethanamine
CID 62366190

Frequently Asked Questions

What is the IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol?
The IUPAC name of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol (CID 111489104) is 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol.
What is the SMILES notation for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol?
The canonical SMILES for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol is CN(Cc1csc(C(C)(C)C)n1)C(CCO)c1ccccc1.
What is the InChIKey of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol?
The InChIKey is JZFSQHCXAUEWKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2OS/c1-18(2,3)17-19-15(13-22-17)12-20(4)16(10-11-21)14-8-6-5-7-9-14/h5-9,13,16,21H,10-12H2,1-4H3.
What are the key properties of 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol?
3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol has a molecular weight of 318.49 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-tert-butyl-1,3-thiazol-4-yl)methyl-methylamino]-3-phenylpropan-1-ol is sourced from PubChem (CID 111489104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).