[2-(3-ethylsulfanylpropoxy)phenyl]methanamine

C12H19NOS — CID 43530019

IUPAC[2-(3-ethylsulfanylpropoxy)phenyl]methanamine
SMILESCCSCCCOc1ccccc1CN
InChIInChI=1S/C12H19NOS/c1-2-15-9-5-8-14-12-7-4-3-6-11(12)10-13/h3-4,6-7H,2,5,8-10,13H2,1H3
InChIKeyCORUXYSVJTULBA-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.67
Rot. Bonds7

About [2-(3-ethylsulfanylpropoxy)phenyl]methanamine

[2-(3-ethylsulfanylpropoxy)phenyl]methanamine (PubChem CID 43530019) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is [2-(3-ethylsulfanylpropoxy)phenyl]methanamine.

Molecular Properties

Compound Name[2-(3-ethylsulfanylpropoxy)phenyl]methanamine
PubChem CID43530019
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name[2-(3-ethylsulfanylpropoxy)phenyl]methanamine
SMILESCCSCCCOc1ccccc1CN
InChIInChI=1S/C12H19NOS/c1-2-15-9-5-8-14-12-7-4-3-6-11(12)10-13/h3-4,6-7H,2,5,8-10,13H2,1H3
InChIKeyCORUXYSVJTULBA-UHFFFAOYSA-N
XLogP2.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(2-methoxyethylsulfanyl)propoxy]phenyl]methanamine
CID 43529834
[3-ethoxy-2-(3-ethylsulfanylpropoxy)phenyl]methanamine
CID 113473255
[2-[3-(3-methylbutan-2-ylsulfanyl)propoxy]phenyl]methanamine
CID 107752271
[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 61243254
[2-(2-propoxyphenoxy)phenyl]methanamine
CID 28601470
[2-(2-butan-2-yloxyethoxy)phenyl]methanamine
CID 60903164
2-[2-(aminomethyl)phenoxy]-N,N-diethylethanamine
CID 16787209
[2-[3-(oxolan-2-ylmethylsulfanyl)propoxy]phenyl]methanamine
CID 106495036
[2-[3-(4-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254053
[2-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propoxy]phenyl]methanamine
CID 60877518
[2-[3-(1-methylpyrazol-4-yl)sulfanylpropoxy]phenyl]methanamine
CID 61385307
2-[2-(aminomethyl)phenoxy]ethanol;hydrochloride
CID 67183570

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylsulfanylpropoxy)phenyl]methanamine?
The IUPAC name of [2-(3-ethylsulfanylpropoxy)phenyl]methanamine (CID 43530019) is [2-(3-ethylsulfanylpropoxy)phenyl]methanamine.
What is the SMILES notation for [2-(3-ethylsulfanylpropoxy)phenyl]methanamine?
The canonical SMILES for [2-(3-ethylsulfanylpropoxy)phenyl]methanamine is CCSCCCOc1ccccc1CN.
What is the InChIKey of [2-(3-ethylsulfanylpropoxy)phenyl]methanamine?
The InChIKey is CORUXYSVJTULBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-2-15-9-5-8-14-12-7-4-3-6-11(12)10-13/h3-4,6-7H,2,5,8-10,13H2,1H3.
What are the key properties of [2-(3-ethylsulfanylpropoxy)phenyl]methanamine?
[2-(3-ethylsulfanylpropoxy)phenyl]methanamine has a molecular weight of 225.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylsulfanylpropoxy)phenyl]methanamine is sourced from PubChem (CID 43530019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).