N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine

C14H23NS — CID 103088204

IUPACN-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCN[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C14H23NS/c1-12-6-8-14(9-7-12)13(2)15-10-4-5-11-16-3/h6-9,13,15H,4-5,10-11H2,1-3H3/t13-/m1/s1
InChIKeyITVSYVDHENUETD-CYBMUJFWSA-N
MW237.41 g/mol
LogP3.79
Rot. Bonds7

About N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine

N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine (PubChem CID 103088204) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
PubChem CID103088204
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC NameN-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine
SMILESCSCCCCN[C@H](C)c1ccc(C)cc1
InChIInChI=1S/C14H23NS/c1-12-6-8-14(9-7-12)13(2)15-10-4-5-11-16-3/h6-9,13,15H,4-5,10-11H2,1-3H3/t13-/m1/s1
InChIKeyITVSYVDHENUETD-CYBMUJFWSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methylsulfanyl-N-(1-phenylethyl)butan-1-amine
CID 115668102
4-methylsulfanyl-N-[(1S)-1-pyridin-4-ylethyl]butan-1-amine
CID 103088256
N-[1-(4-fluorophenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43180866
N-[1-(4-methylphenyl)ethyl]octan-1-amine
CID 5158361
N-[1-(4-methylphenyl)ethyl]nonan-1-amine
CID 63491901
5-methyl-N-[1-(4-methylphenyl)ethyl]hexan-1-amine
CID 115325063
4-[[(1S)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
CID 81356672
4-[[(1R)-1-(4-methylphenyl)ethyl]amino]butan-1-ol
CID 81356259
5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine
CID 104926336
N-[(1S)-1-(4-methoxyphenyl)ethyl]-3-methylsulfanylpropan-1-amine
CID 81370452
N-[1-(3,4-difluorophenyl)ethyl]-6-methylsulfanylhexan-1-amine
CID 104537272
N,N-dimethyl-4-[1-(4-methylsulfanylbutylamino)ethyl]benzenesulfonamide
CID 115677168

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine (CID 103088204) is N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine is CSCCCCN[C@H](C)c1ccc(C)cc1.
What is the InChIKey of N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is ITVSYVDHENUETD-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H23NS/c1-12-6-8-14(9-7-12)13(2)15-10-4-5-11-16-3/h6-9,13,15H,4-5,10-11H2,1-3H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine?
N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 237.41 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-methylphenyl)ethyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 103088204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).