2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine

C14H19NOS — CID 113320318

IUPAC2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1ccccc1CNCC(C)SC
InChIInChI=1S/C14H19NOS/c1-4-9-16-14-8-6-5-7-13(14)11-15-10-12(2)17-3/h1,5-8,12,15H,9-11H2,2-3H3
InChIKeyZNSGUQPONASKOY-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.54
Rot. Bonds7

About 2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine

2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine (PubChem CID 113320318) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
PubChem CID113320318
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
SMILESC#CCOc1ccccc1CNCC(C)SC
InChIInChI=1S/C14H19NOS/c1-4-9-16-14-8-6-5-7-13(14)11-15-10-12(2)17-3/h1,5-8,12,15H,9-11H2,2-3H3
InChIKeyZNSGUQPONASKOY-UHFFFAOYSA-N
XLogP2.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 43078385
2-methyl-3-[(2-prop-2-ynoxyphenyl)methylamino]propanenitrile
CID 62646548
2-ethyl-N-[(2-prop-2-ynoxyphenyl)methyl]butan-1-amine
CID 115616903
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 113472717
N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 107267261
(1S)-1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 28609857
3-methyl-N-[(2-prop-2-ynoxyphenyl)methyl]but-2-en-1-amine
CID 103527938
N-propan-2-yl-1-[2-[[(2-prop-2-ynoxyphenyl)methylamino]methyl]phenyl]methanesulfonamide
CID 119122185
1-[(2-prop-2-ynoxyphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110910791
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
N-[(2-fluorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757743

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine (CID 113320318) is 2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine is C#CCOc1ccccc1CNCC(C)SC.
What is the InChIKey of 2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
The InChIKey is ZNSGUQPONASKOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-4-9-16-14-8-6-5-7-13(14)11-15-10-12(2)17-3/h1,5-8,12,15H,9-11H2,2-3H3.
What are the key properties of 2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine?
2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine has a molecular weight of 249.38 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 113320318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).