N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine

C10H13NS — CID 62310353

IUPACN-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1ccc(C)s1
InChIInChI=1S/C10H13NS/c1-3-4-7-11-8-10-6-5-9(2)12-10/h5-6,11H,7-8H2,1-2H3
InChIKeyWLCZHUQIGGMPJT-UHFFFAOYSA-N
MW179.29 g/mol
LogP2.17
Rot. Bonds3

About N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine

N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine (PubChem CID 62310353) has the molecular formula C10H13NS and a molecular weight of 179.29 g/mol. Its IUPAC name is N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine
PubChem CID62310353
Molecular FormulaC10H13NS
Molecular Weight179.29 g/mol
Exact Mass179.08
IUPAC NameN-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1ccc(C)s1
InChIInChI=1S/C10H13NS/c1-3-4-7-11-8-10-6-5-9(2)12-10/h5-6,11H,7-8H2,1-2H3
InChIKeyWLCZHUQIGGMPJT-UHFFFAOYSA-N
XLogP2.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.29
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine?
The IUPAC name of N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine (CID 62310353) is N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine?
The canonical SMILES for N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine is CC#CCNCc1ccc(C)s1.
What is the InChIKey of N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine?
The InChIKey is WLCZHUQIGGMPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NS/c1-3-4-7-11-8-10-6-5-9(2)12-10/h5-6,11H,7-8H2,1-2H3.
What are the key properties of N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine?
N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine has a molecular weight of 179.29 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylthiophen-2-yl)methyl]but-2-yn-1-amine is sourced from PubChem (CID 62310353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).