4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine

C12H21NOS — CID 95310819

IUPAC4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine
SMILESCOCCCCN[C@@H](C)c1sccc1C
InChIInChI=1S/C12H21NOS/c1-10-6-9-15-12(10)11(2)13-7-4-5-8-14-3/h6,9,11,13H,4-5,7-8H2,1-3H3/t11-/m0/s1
InChIKeyYIWHWQHRVWRGBX-NSHDSACASA-N
MW227.37 g/mol
LogP3.13
Rot. Bonds7

About 4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine

4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine (PubChem CID 95310819) has the molecular formula C12H21NOS and a molecular weight of 227.37 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine.

Molecular Properties

Compound Name4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine
PubChem CID95310819
Molecular FormulaC12H21NOS
Molecular Weight227.37 g/mol
Exact Mass227.13
IUPAC Name4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine
SMILESCOCCCCN[C@@H](C)c1sccc1C
InChIInChI=1S/C12H21NOS/c1-10-6-9-15-12(10)11(2)13-7-4-5-8-14-3/h6,9,11,13H,4-5,7-8H2,1-3H3/t11-/m0/s1
InChIKeyYIWHWQHRVWRGBX-NSHDSACASA-N
XLogP3.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.37
LogP ≤ 53.13
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

4-methoxy-N-[1-(3-methylthiophen-2-yl)ethyl]butan-1-amine
CID 63992497
5-methoxy-N-[1-(3-methylthiophen-2-yl)ethyl]pentan-1-amine
CID 115714840
(1R)-N-(2-methoxyethyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 95310705
7-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]octan-1-amine
CID 63991434
N-(2-methoxyethoxy)-1-(3-methylthiophen-2-yl)ethanamine
CID 82712468
N'-methyl-N-[1-(3-methylthiophen-2-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 63992889
(2R)-1-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]propan-2-amine
CID 95310720
N-(2-methylsulfanylethyl)-1-(3-methylthiophen-2-yl)ethanamine
CID 63993484
4-[1-(3-methylthiophen-2-yl)ethylamino]butan-2-ol
CID 64912799
4-methoxy-1-(3-methylthiophen-2-yl)-N-propylbutan-1-amine
CID 79989421
1-(3-methylthiophen-2-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63993286
4-methoxy-N-[(1S)-1-(2-methylphenyl)ethyl]butan-1-amine
CID 104647527

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine?
The IUPAC name of 4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine (CID 95310819) is 4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine.
What is the SMILES notation for 4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine?
The canonical SMILES for 4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine is COCCCCN[C@@H](C)c1sccc1C.
What is the InChIKey of 4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine?
The InChIKey is YIWHWQHRVWRGBX-NSHDSACASA-N. The full InChI is InChI=1S/C12H21NOS/c1-10-6-9-15-12(10)11(2)13-7-4-5-8-14-3/h6,9,11,13H,4-5,7-8H2,1-3H3/t11-/m0/s1.
What are the key properties of 4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine?
4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine has a molecular weight of 227.37 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1S)-1-(3-methylthiophen-2-yl)ethyl]butan-1-amine is sourced from PubChem (CID 95310819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).