N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine

C16H19N5S — CID 75428212

IUPACN-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine
SMILESCC(CNC(C)c1ccc(-n2cnnn2)cc1)c1cccs1
InChIInChI=1S/C16H19N5S/c1-12(16-4-3-9-22-16)10-17-13(2)14-5-7-15(8-6-14)21-11-18-19-20-21/h3-9,11-13,17H,10H2,1-2H3
InChIKeyRRHBUBIPJQHDSD-UHFFFAOYSA-N
MW313.43 g/mol
LogP3.18
Rot. Bonds6

About N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine

N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine (PubChem CID 75428212) has the molecular formula C16H19N5S and a molecular weight of 313.43 g/mol. Its IUPAC name is N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine
PubChem CID75428212
Molecular FormulaC16H19N5S
Molecular Weight313.43 g/mol
Exact Mass313.14
IUPAC NameN-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine
SMILESCC(CNC(C)c1ccc(-n2cnnn2)cc1)c1cccs1
InChIInChI=1S/C16H19N5S/c1-12(16-4-3-9-22-16)10-17-13(2)14-5-7-15(8-6-14)21-11-18-19-20-21/h3-9,11-13,17H,10H2,1-2H3
InChIKeyRRHBUBIPJQHDSD-UHFFFAOYSA-N
XLogP3.18
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine (CID 75428212) is N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine is CC(CNC(C)c1ccc(-n2cnnn2)cc1)c1cccs1.
What is the InChIKey of N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine?
The InChIKey is RRHBUBIPJQHDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5S/c1-12(16-4-3-9-22-16)10-17-13(2)14-5-7-15(8-6-14)21-11-18-19-20-21/h3-9,11-13,17H,10H2,1-2H3.
What are the key properties of N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine?
N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine has a molecular weight of 313.43 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(tetrazol-1-yl)phenyl]ethyl]-2-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 75428212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).