N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine

C14H23NS — CID 115663825

IUPACN-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NC(C)c1cccc(C)c1
InChIInChI=1S/C14H23NS/c1-11-6-5-7-14(10-11)13(3)15-12(2)8-9-16-4/h5-7,10,12-13,15H,8-9H2,1-4H3
InChIKeyCYBNPEOCMKVPIB-UHFFFAOYSA-N
MW237.41 g/mol
LogP3.79
Rot. Bonds6

About N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine

N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine (PubChem CID 115663825) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine
PubChem CID115663825
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC NameN-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine
SMILESCSCCC(C)NC(C)c1cccc(C)c1
InChIInChI=1S/C14H23NS/c1-11-6-5-7-14(10-11)13(3)15-12(2)8-9-16-4/h5-7,10,12-13,15H,8-9H2,1-4H3
InChIKeyCYBNPEOCMKVPIB-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
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

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Related Compounds

3-[1-(4-methylsulfanylbutan-2-ylamino)ethyl]benzonitrile
CID 115905872
4-(furan-2-yl)-N-[(1R)-1-(3-methylphenyl)ethyl]butan-2-amine
CID 81363511
1-ethylsulfonyl-N-[(1R)-1-(3-methylphenyl)ethyl]propan-2-amine
CID 104867052
N-[1-(3-methylphenyl)ethyl]hexan-3-amine
CID 62119474
(1R)-N-[1-(3-methylphenyl)ethyl]-1-phenylethanamine
CID 79040987
1-(4-methylphenyl)-N-[1-(3-methylphenyl)ethyl]ethanamine
CID 54863165
4-methylsulfanyl-N-(1-thiophen-3-ylethyl)butan-2-amine
CID 115722040
methyl 3-[[(1R)-1-(3-methylphenyl)ethyl]amino]butanoate
CID 81360687
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115721971
N-[1-(3-methylphenyl)ethyl]-1-thiophen-2-ylpropan-2-amine
CID 43783062
N-[1-(4-ethoxyphenyl)ethyl]-4-methylsulfanylbutan-2-amine
CID 115722060
(1R)-1-(4-fluorophenyl)-N-[1-(3-methylphenyl)ethyl]ethanamine
CID 81350639

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine?
The IUPAC name of N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine (CID 115663825) is N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine is CSCCC(C)NC(C)c1cccc(C)c1.
What is the InChIKey of N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine?
The InChIKey is CYBNPEOCMKVPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-11-6-5-7-14(10-11)13(3)15-12(2)8-9-16-4/h5-7,10,12-13,15H,8-9H2,1-4H3.
What are the key properties of N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine?
N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine has a molecular weight of 237.41 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methylphenyl)ethyl]-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 115663825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).