3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine

C12H19NOS — CID 66217832

IUPAC3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine
SMILESCOc1ccc(CCSCCCN)cc1
InChIInChI=1S/C12H19NOS/c1-14-12-5-3-11(4-6-12)7-10-15-9-2-8-13/h3-6H,2,7-10,13H2,1H3
InChIKeyCHAHKJPKDJTWFB-UHFFFAOYSA-N
MW225.36 g/mol
LogP2.32
Rot. Bonds7

About 3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine

3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine (PubChem CID 66217832) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine
PubChem CID66217832
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine
SMILESCOc1ccc(CCSCCCN)cc1
InChIInChI=1S/C12H19NOS/c1-14-12-5-3-11(4-6-12)7-10-15-9-2-8-13/h3-6H,2,7-10,13H2,1H3
InChIKeyCHAHKJPKDJTWFB-UHFFFAOYSA-N
XLogP2.32
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 ≤ 52.32
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

3-[(4-methoxyphenyl)methylsulfanyl]propan-1-amine
CID 58684174
3-(4-methoxyphenyl)propan-1-amine;hydrochloride
CID 3029814
4-(4-methoxyphenyl)butan-1-amine;hydrochloride
CID 22715047
5-(4-methoxyphenyl)pentan-1-amine
CID 11507342
10-(4-methoxyphenyl)decan-1-amine
CID 70566558
3-(2-pyridin-4-ylethylsulfanyl)propan-1-amine
CID 66219281
N'-[2-(4-methoxyphenyl)ethyl]-N'-propylpropane-1,3-diamine
CID 65430284
ethyl 2-[2-(4-methoxyphenyl)ethylsulfanyl]acetate
CID 78790188
ethanamine;1-methoxy-4-propylbenzene
CID 19382800
1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
N'-ethyl-N'-[2-(4-methoxyphenyl)ethyl]ethane-1,2-diamine
CID 65428987

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine (CID 66217832) is 3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine is COc1ccc(CCSCCCN)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine?
The InChIKey is CHAHKJPKDJTWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-14-12-5-3-11(4-6-12)7-10-15-9-2-8-13/h3-6H,2,7-10,13H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine?
3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine has a molecular weight of 225.36 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine is sourced from PubChem (CID 66217832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).