3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine

C15H21NS — CID 107754436

IUPAC3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESCC(C)C(C)SCc1ccccc1C#CCN
InChIInChI=1S/C15H21NS/c1-12(2)13(3)17-11-15-8-5-4-7-14(15)9-6-10-16/h4-5,7-8,12-13H,10-11,16H2,1-3H3
InChIKeyJPKVEHZZDGULIU-UHFFFAOYSA-N
MW247.41 g/mol
LogP3.27
Rot. Bonds4

About 3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine

3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine (PubChem CID 107754436) has the molecular formula C15H21NS and a molecular weight of 247.41 g/mol. Its IUPAC name is 3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
PubChem CID107754436
Molecular FormulaC15H21NS
Molecular Weight247.41 g/mol
Exact Mass247.14
IUPAC Name3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
SMILESCC(C)C(C)SCc1ccccc1C#CCN
InChIInChI=1S/C15H21NS/c1-12(2)13(3)17-11-15-8-5-4-7-14(15)9-6-10-16/h4-5,7-8,12-13H,10-11,16H2,1-3H3
InChIKeyJPKVEHZZDGULIU-UHFFFAOYSA-N
XLogP3.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.41
LogP ≤ 53.27
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

3-[2-[(2-methylphenyl)methylsulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 62771774
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N,2-dimethylpropan-1-amine
CID 54969275
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropanamide
CID 54966873
3-[2-[(4-methyl-1,3-oxazol-2-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 106924414
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylpentan-1-amine
CID 54969470
3-[2-[2-(2-methylpropoxy)ethoxymethyl]phenyl]prop-2-yn-1-amine
CID 106448592
3-[2-[(1-methylpyrazol-4-yl)sulfanylmethyl]phenyl]prop-2-yn-1-amine
CID 54969971
2-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]acetic acid
CID 107746260
3-[[2-(3-aminoprop-1-ynyl)phenyl]methyl-methylamino]-N,2-dimethylpropanamide
CID 106917845
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-ethyl-2-methylbutan-1-amine
CID 79481776
3-[2-(1H-imidazol-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine
CID 114000888
2-methyl-3-(3-methylbutan-2-ylsulfanylmethyl)aniline
CID 107748659

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine (CID 107754436) is 3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine is CC(C)C(C)SCc1ccccc1C#CCN.
What is the InChIKey of 3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
The InChIKey is JPKVEHZZDGULIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NS/c1-12(2)13(3)17-11-15-8-5-4-7-14(15)9-6-10-16/h4-5,7-8,12-13H,10-11,16H2,1-3H3.
What are the key properties of 3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine?
3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine has a molecular weight of 247.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-methylbutan-2-ylsulfanylmethyl)phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 107754436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).