3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol

C12H19NOS — CID 115225180

IUPAC3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol
SMILESCOc1ccccc1CCNCCCS
InChIInChI=1S/C12H19NOS/c1-14-12-6-3-2-5-11(12)7-9-13-8-4-10-15/h2-3,5-6,13,15H,4,7-10H2,1H3
InChIKeyBLGXKFJCHYNKEC-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.15
Rot. Bonds7

About 3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol

3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol (PubChem CID 115225180) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol.

Molecular Properties

Compound Name3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol
PubChem CID115225180
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol
SMILESCOc1ccccc1CCNCCCS
InChIInChI=1S/C12H19NOS/c1-14-12-6-3-2-5-11(12)7-9-13-8-4-10-15/h2-3,5-6,13,15H,4,7-10H2,1H3
InChIKeyBLGXKFJCHYNKEC-UHFFFAOYSA-N
XLogP2.15
TPSA21.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-N-[2-(2-methoxyphenyl)ethyl]propan-1-amine
CID 106261296
N'-[2-(2-methoxyphenyl)ethyl]butane-1,4-diamine
CID 115201470
N-[2-(2-methoxyphenyl)ethyl]-4-phenylbutan-1-amine
CID 106261219
3-[2-(2,4-dimethoxyphenyl)ethylamino]propane-1-thiol
CID 115225109
N-[2-(2-methoxyphenyl)ethyl]-5-phenylpentan-1-amine
CID 18790238
N-[2-(2-methoxyphenyl)ethyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405438
4-[2-(2-methoxyphenyl)ethylamino]butan-2-ol
CID 106261294
2-cyclopropyl-N-[2-(2-methoxyphenyl)ethyl]ethanamine
CID 106261295
N-[3-(2-methoxyphenyl)propyl]-3,3-diphenylpropan-1-amine
CID 154511007
2-(2-methoxyphenyl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 2162695
ethane;1-methoxy-2-[3-(2-methoxyphenyl)propyl]benzene
CID 91290457
1-N-[2-(2-methoxyphenyl)ethyl]-2-N,2-dimethylpropane-1,2-diamine
CID 115222479

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol?
The IUPAC name of 3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol (CID 115225180) is 3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol.
What is the SMILES notation for 3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol?
The canonical SMILES for 3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol is COc1ccccc1CCNCCCS.
What is the InChIKey of 3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol?
The InChIKey is BLGXKFJCHYNKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-14-12-6-3-2-5-11(12)7-9-13-8-4-10-15/h2-3,5-6,13,15H,4,7-10H2,1H3.
What are the key properties of 3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol?
3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol has a molecular weight of 225.36 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyphenyl)ethylamino]propane-1-thiol is sourced from PubChem (CID 115225180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).