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

C14H19NOS — CID 113472717

IUPAC1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
SMILESC#CCOc1ccccc1CNC(C)CSC
InChIInChI=1S/C14H19NOS/c1-4-9-16-14-8-6-5-7-13(14)10-15-12(2)11-17-3/h1,5-8,12,15H,9-11H2,2-3H3
InChIKeyPQDSXMUIRZDWHJ-UHFFFAOYSA-N
MW249.38 g/mol
LogP2.54
Rot. Bonds7

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

1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine (PubChem CID 113472717) has the molecular formula C14H19NOS and a molecular weight of 249.38 g/mol. Its IUPAC name is 1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
PubChem CID113472717
Molecular FormulaC14H19NOS
Molecular Weight249.38 g/mol
Exact Mass249.12
IUPAC Name1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
SMILESC#CCOc1ccccc1CNC(C)CSC
InChIInChI=1S/C14H19NOS/c1-4-9-16-14-8-6-5-7-13(14)10-15-12(2)11-17-3/h1,5-8,12,15H,9-11H2,2-3H3
InChIKeyPQDSXMUIRZDWHJ-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

N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide
CID 113250252
N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine
CID 43220796
(1S)-1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 28609857
2-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 113320318
(1R)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648846
1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 62048226
1,1-dicyclopropyl-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28661521
N-propyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propanamide
CID 43221810
methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate
CID 43688899
(1S)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-3-ylethanamine
CID 28655941
2-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 43078385

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine?
The IUPAC name of 1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine (CID 113472717) is 1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine.
What is the SMILES notation for 1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine?
The canonical SMILES for 1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine is C#CCOc1ccccc1CNC(C)CSC.
What is the InChIKey of 1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine?
The InChIKey is PQDSXMUIRZDWHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NOS/c1-4-9-16-14-8-6-5-7-13(14)10-15-12(2)11-17-3/h1,5-8,12,15H,9-11H2,2-3H3.
What are the key properties of 1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine?
1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-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 1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine is sourced from PubChem (CID 113472717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).