N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine

C17H19NS — CID 106227304

IUPACN-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(-c2ccccc2)cs1
InChIInChI=1S/C17H19NS/c1-3-8-16(4-2)18-12-17-11-15(13-19-17)14-9-6-5-7-10-14/h2,5-7,9-11,13,16,18H,3,8,12H2,1H3
InChIKeyCIWHYEDVODLGTB-UHFFFAOYSA-N
MW269.41 g/mol
LogP4.31
Rot. Bonds6

About N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine

N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine (PubChem CID 106227304) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine
PubChem CID106227304
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC NameN-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1cc(-c2ccccc2)cs1
InChIInChI=1S/C17H19NS/c1-3-8-16(4-2)18-12-17-11-15(13-19-17)14-9-6-5-7-10-14/h2,5-7,9-11,13,16,18H,3,8,12H2,1H3
InChIKeyCIWHYEDVODLGTB-UHFFFAOYSA-N
XLogP4.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorothiophen-2-yl)methyl]hex-1-yn-3-amine
CID 106227166
2-methyl-N-[(4-phenylthiophen-2-yl)methyl]pentan-3-amine
CID 55191416
3,3-dimethyl-N-[(4-phenylthiophen-2-yl)methyl]butan-2-amine
CID 104827818
1-methylsulfanyl-N-[(4-phenylthiophen-2-yl)methyl]propan-2-amine
CID 115639875
2-[(4-phenylthiophen-2-yl)methylamino]propanoic acid
CID 54960058
1-(5-methylfuran-2-yl)-N-[(4-phenylthiophen-2-yl)methyl]ethanamine
CID 61017877
4,4-dimethyl-3-[(4-phenylthiophen-2-yl)methylamino]pentan-1-ol
CID 106349255
N-[(5-phenyl-2H-triazol-4-yl)methyl]hex-1-yn-3-amine
CID 106225752
methyl 2-[(4-phenylthiophen-2-yl)methylamino]propanoate
CID 61018262
N-[(4-phenylthiophen-2-yl)methyl]-1-pyridin-4-ylethanamine
CID 61019203
N-[(4-trimethylsilylphenyl)methyl]hex-1-yn-3-amine
CID 114161247
N-[(4-phenylthiophen-2-yl)methyl]but-2-yn-1-amine
CID 115866204

Frequently Asked Questions

What is the IUPAC name of N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine (CID 106227304) is N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1cc(-c2ccccc2)cs1.
What is the InChIKey of N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine?
The InChIKey is CIWHYEDVODLGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-3-8-16(4-2)18-12-17-11-15(13-19-17)14-9-6-5-7-10-14/h2,5-7,9-11,13,16,18H,3,8,12H2,1H3.
What are the key properties of N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine?
N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine has a molecular weight of 269.41 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-phenylthiophen-2-yl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 106227304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).