2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine

C15H29N3OS — CID 80623930

IUPAC2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
SMILESCCCCCCC(C)Oc1nnc(CNCC(C)C)s1
InChIInChI=1S/C15H29N3OS/c1-5-6-7-8-9-13(4)19-15-18-17-14(20-15)11-16-10-12(2)3/h12-13,16H,5-11H2,1-4H3
InChIKeyJRKGUXXFIODPFZ-UHFFFAOYSA-N
MW299.48 g/mol
LogP4.02
Rot. Bonds11

About 2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine

2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine (PubChem CID 80623930) has the molecular formula C15H29N3OS and a molecular weight of 299.48 g/mol. Its IUPAC name is 2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
PubChem CID80623930
Molecular FormulaC15H29N3OS
Molecular Weight299.48 g/mol
Exact Mass299.20
IUPAC Name2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
SMILESCCCCCCC(C)Oc1nnc(CNCC(C)C)s1
InChIInChI=1S/C15H29N3OS/c1-5-6-7-8-9-13(4)19-15-18-17-14(20-15)11-16-10-12(2)3/h12-13,16H,5-11H2,1-4H3
InChIKeyJRKGUXXFIODPFZ-UHFFFAOYSA-N
XLogP4.02
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-ethoxy-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine
CID 80623383
N-[(5-hexan-2-yl-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine
CID 114247137
N-[(5-cycloheptyloxy-1,3,4-thiadiazol-2-yl)methyl]-2-methylpropan-1-amine
CID 80620557
N-[[5-(cyclopropylmethoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623626
N-[(5-pentan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]cyclopropanamine
CID 102985820
N-[[5-[2-(diethylamino)ethoxy]-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80621123
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80624766
2-methyl-N-[[5-(octan-2-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 107558196
N-[(5-hexoxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine
CID 80624767
N-[(5-pentoxy-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 80623305
N-[[5-(3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623632
N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107170637

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine (CID 80623930) is 2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine is CCCCCCC(C)Oc1nnc(CNCC(C)C)s1.
What is the InChIKey of 2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine?
The InChIKey is JRKGUXXFIODPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3OS/c1-5-6-7-8-9-13(4)19-15-18-17-14(20-15)11-16-10-12(2)3/h12-13,16H,5-11H2,1-4H3.
What are the key properties of 2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine?
2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine has a molecular weight of 299.48 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(5-octan-2-yloxy-1,3,4-thiadiazol-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 80623930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).