N-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine

C12H17NS — CID 80526663

IUPACN-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine
SMILESC#CCCNCC(C)(C)c1cccs1
InChIInChI=1S/C12H17NS/c1-4-5-8-13-10-12(2,3)11-7-6-9-14-11/h1,6-7,9,13H,5,8,10H2,2-3H3
InChIKeyYMLWXJNGAUUNAD-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.64
Rot. Bonds5

About N-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine

N-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine (PubChem CID 80526663) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is N-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound NameN-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine
PubChem CID80526663
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC NameN-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine
SMILESC#CCCNCC(C)(C)c1cccs1
InChIInChI=1S/C12H17NS/c1-4-5-8-13-10-12(2,3)11-7-6-9-14-11/h1,6-7,9,13H,5,8,10H2,2-3H3
InChIKeyYMLWXJNGAUUNAD-UHFFFAOYSA-N
XLogP2.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.64
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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Related Compounds

2,2-dimethyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]pentanenitrile
CID 80526708
2-methyl-N-(3-phenoxypropyl)-2-thiophen-2-ylpropan-1-amine
CID 80526261
2-thiophen-2-ylhex-5-yn-2-ol
CID 63656687
2-methyl-2-thiophen-2-yl-N-(thiophen-3-ylmethyl)propan-1-amine
CID 78963459
2-methyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2-thiophen-2-ylpropan-1-amine
CID 80526694
3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-N-propan-2-ylpropanamide
CID 80526828
2-methyl-N-(pyrimidin-5-ylmethyl)-2-thiophen-2-ylpropan-1-amine
CID 78963637
2-methyl-N-(2-pyrrolidin-2-ylethyl)-2-thiophen-2-ylpropan-1-amine
CID 115210503
N-[(3,4-dimethoxyphenyl)methyl]-2-methyl-2-thiophen-2-ylpropan-1-amine
CID 78963168
2-methyl-N-(1H-pyrrol-2-ylmethyl)-2-thiophen-2-ylpropan-1-amine
CID 80526029
2-methyl-N-[(5-methylthiophen-2-yl)methyl]-2-thiophen-2-ylpropan-1-amine
CID 78963375
3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 115220479

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine?
The IUPAC name of N-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine (CID 80526663) is N-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for N-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine?
The canonical SMILES for N-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine is C#CCCNCC(C)(C)c1cccs1.
What is the InChIKey of N-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine?
The InChIKey is YMLWXJNGAUUNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-4-5-8-13-10-12(2,3)11-7-6-9-14-11/h1,6-7,9,13H,5,8,10H2,2-3H3.
What are the key properties of N-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine?
N-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine has a molecular weight of 207.34 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-2-methyl-2-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 80526663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).