N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine

C13H21NS — CID 115742295

IUPACN-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1ccc(C(C)(C)C)s1
InChIInChI=1S/C13H21NS/c1-6-10(2)14-9-11-7-8-12(15-11)13(3,4)5/h6-8,10,14H,1,9H2,2-5H3
InChIKeyKCCBAEPXCFBKAS-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.71
Rot. Bonds4

About N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine

N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine (PubChem CID 115742295) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine.

Molecular Properties

Compound NameN-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine
PubChem CID115742295
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC NameN-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine
SMILESC=CC(C)NCc1ccc(C(C)(C)C)s1
InChIInChI=1S/C13H21NS/c1-6-10(2)14-9-11-7-8-12(15-11)13(3,4)5/h6-8,10,14H,1,9H2,2-5H3
InChIKeyKCCBAEPXCFBKAS-UHFFFAOYSA-N
XLogP3.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-tert-butylthiophen-2-yl)methyl]-1-phenylethanamine
CID 81494858
(1S)-N-[(5-tert-butylthiophen-2-yl)methyl]-1-phenylethanamine
CID 81499028
(2R)-2-[(5-tert-butylthiophen-2-yl)methylamino]butan-1-ol
CID 103924351
N-[(5-tert-butylthiophen-2-yl)methyl]-2-propan-2-ylsulfanylethanamine
CID 123291785
N-[(5-tert-butylthiophen-2-yl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904213
2-[(5-tert-butylthiophen-2-yl)methylamino]-N-ethylpropanamide
CID 81495688
2-[(5-tert-butylthiophen-2-yl)methylamino]-N-propylpropanamide
CID 81494861
2-[(5-tert-butylthiophen-2-yl)methylamino]-3-methoxypropan-1-ol
CID 114078796
1-N-[(5-tert-butylthiophen-2-yl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 81497928
N-[(5-tert-butylthiophen-2-yl)methyl]aniline
CID 58624276
3-[(5-tert-butylthiophen-2-yl)methylamino]-4-methoxybutan-1-ol
CID 103816323
N-[(5-bromo-4-methylthiophen-2-yl)methyl]but-3-en-2-amine
CID 115711129

Frequently Asked Questions

What is the IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine?
The IUPAC name of N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine (CID 115742295) is N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine.
What is the SMILES notation for N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine?
The canonical SMILES for N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine is C=CC(C)NCc1ccc(C(C)(C)C)s1.
What is the InChIKey of N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine?
The InChIKey is KCCBAEPXCFBKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-6-10(2)14-9-11-7-8-12(15-11)13(3,4)5/h6-8,10,14H,1,9H2,2-5H3.
What are the key properties of N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine?
N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine has a molecular weight of 223.38 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-tert-butylthiophen-2-yl)methyl]but-3-en-2-amine is sourced from PubChem (CID 115742295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).