N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine

C13H21NOS — CID 81370452

IUPACN-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCOc1ccc([C@H](C)NCCCSC)cc1
InChIInChI=1S/C13H21NOS/c1-11(14-9-4-10-16-3)12-5-7-13(15-2)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3/t11-/m0/s1
InChIKeyKLCHKUISKUSEJN-NSHDSACASA-N
MW239.38 g/mol
LogP3.10
Rot. Bonds7

About N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine

N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine (PubChem CID 81370452) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
PubChem CID81370452
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC NameN-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
SMILESCOc1ccc([C@H](C)NCCCSC)cc1
InChIInChI=1S/C13H21NOS/c1-11(14-9-4-10-16-3)12-5-7-13(15-2)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3/t11-/m0/s1
InChIKeyKLCHKUISKUSEJN-NSHDSACASA-N
XLogP3.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.10
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-ethylsulfanyl-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 115900079
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4-methylpentan-1-amine
CID 83155306
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866
3-fluoro-N-[(1S)-1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 81370417
3-[1-(4-methoxyphenyl)ethylamino]propan-1-ol
CID 43206530
1-(6-methoxynaphthalen-2-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63982854
4-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]butan-1-ol
CID 81371223
N-[(1S)-1-(4-methoxyphenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209430
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103088204
3-butoxy-N-[1-(4-methoxyphenyl)ethyl]propan-1-amine
CID 115704468
N-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylpropan-1-amine
CID 29042009
(1S)-1-(4-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 81370951

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine (CID 81370452) is N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine is COc1ccc([C@H](C)NCCCSC)cc1.
What is the InChIKey of N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is KLCHKUISKUSEJN-NSHDSACASA-N. The full InChI is InChI=1S/C13H21NOS/c1-11(14-9-4-10-16-3)12-5-7-13(15-2)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine?
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 81370452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).