3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine

C17H17NOS — CID 63649226

IUPAC3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESCSc1ccc(OCc2ccc(C#CCN)cc2)cc1
InChIInChI=1S/C17H17NOS/c1-20-17-10-8-16(9-11-17)19-13-15-6-4-14(5-7-15)3-2-12-18/h4-11H,12-13,18H2,1H3
InChIKeyAORHAKHYYWKWTJ-UHFFFAOYSA-N
MW283.40 g/mol
LogP3.30
Rot. Bonds4

About 3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine

3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine (PubChem CID 63649226) has the molecular formula C17H17NOS and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
PubChem CID63649226
Molecular FormulaC17H17NOS
Molecular Weight283.40 g/mol
Exact Mass283.10
IUPAC Name3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine
SMILESCSc1ccc(OCc2ccc(C#CCN)cc2)cc1
InChIInChI=1S/C17H17NOS/c1-20-17-10-8-16(9-11-17)19-13-15-6-4-14(5-7-15)3-2-12-18/h4-11H,12-13,18H2,1H3
InChIKeyAORHAKHYYWKWTJ-UHFFFAOYSA-N
XLogP3.30
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 53.30
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-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]ethanamine
CID 105350932
4-[(4-methylsulfanylphenyl)methoxy]aniline
CID 54908756
3-[2-[(4-methylsulfanylphenoxy)methyl]thiophen-3-yl]prop-2-yn-1-amine
CID 55246355
3-[4-[(3-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 103040611
N-methyl-2-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]ethanamine
CID 105350936
4-[(4-methylsulfanylphenyl)methoxy]benzene-1,2-diamine
CID 69309683
3-(4-ethoxyphenyl)prop-2-yn-1-amine;hydrochloride
CID 75480678
3-[4-[(3-chlorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60800997
4-[[3-(3-aminoprop-1-ynyl)-5-fluorophenoxy]methyl]phenol
CID 81326535
4-[(4-methylsulfanylphenoxy)methyl]pyridine-2-carbothioamide
CID 63880755
[5-[(4-methylsulfanylphenoxy)methyl]-2-pyridinyl]hydrazine
CID 63648050
(4-methylsulfanylphenyl)methyl 2-(4-cyanophenoxy)acetate
CID 7843363

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine (CID 63649226) is 3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine is CSc1ccc(OCc2ccc(C#CCN)cc2)cc1.
What is the InChIKey of 3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
The InChIKey is AORHAKHYYWKWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NOS/c1-20-17-10-8-16(9-11-17)19-13-15-6-4-14(5-7-15)3-2-12-18/h4-11H,12-13,18H2,1H3.
What are the key properties of 3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine?
3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine has a molecular weight of 283.40 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylsulfanylphenoxy)methyl]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 63649226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).