N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

C15H21N3OS — CID 80620300

IUPACN-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2cccc(C(C)(C)C)c2)s1
InChIInChI=1S/C15H21N3OS/c1-5-16-10-13-17-18-14(20-13)19-12-8-6-7-11(9-12)15(2,3)4/h6-9,16H,5,10H2,1-4H3
InChIKeyVNRBTNNQKBQWEW-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.74
Rot. Bonds5

About N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine

N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (PubChem CID 80620300) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
PubChem CID80620300
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC NameN-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
SMILESCCNCc1nnc(Oc2cccc(C(C)(C)C)c2)s1
InChIInChI=1S/C15H21N3OS/c1-5-16-10-13-17-18-14(20-13)19-12-8-6-7-11(9-12)15(2,3)4/h6-9,16H,5,10H2,1-4H3
InChIKeyVNRBTNNQKBQWEW-UHFFFAOYSA-N
XLogP3.74
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-tert-butylphenoxy)-5-(chloromethyl)-1,3,4-thiadiazole
CID 80618992
N-[[5-(3,5-dimethoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624392
N-[[5-(4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80623942
N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620568
N-[[5-(3,5-dichlorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80619941
N-[[5-(4-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80624212
N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 80624786
N-[[5-[3-(trifluoromethyl)phenoxy]-1,3,4-thiadiazol-2-yl]methyl]cyclopropanamine
CID 80623438
N-[[5-(3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623632
3-[[5-[(tert-butylamino)methyl]-1,3,4-thiadiazol-2-yl]oxy]-N,N-dimethylaniline
CID 80623470
N-[[5-(4-methylsulfonylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620757
N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80620023

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine (CID 80620300) is N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is CCNCc1nnc(Oc2cccc(C(C)(C)C)c2)s1.
What is the InChIKey of N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
The InChIKey is VNRBTNNQKBQWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-5-16-10-13-17-18-14(20-13)19-12-8-6-7-11(9-12)15(2,3)4/h6-9,16H,5,10H2,1-4H3.
What are the key properties of N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine?
N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine has a molecular weight of 291.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 80620300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).