N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine

C13H21NS — CID 116931850

IUPACN-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine
SMILESCCC(CNC)Cc1ccc(SC)cc1
InChIInChI=1S/C13H21NS/c1-4-11(10-14-2)9-12-5-7-13(15-3)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyVALMYXMLZYOCKB-UHFFFAOYSA-N
MW223.39 g/mol
LogP3.20
Rot. Bonds6

About N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine

N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine (PubChem CID 116931850) has the molecular formula C13H21NS and a molecular weight of 223.39 g/mol. Its IUPAC name is N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine
PubChem CID116931850
Molecular FormulaC13H21NS
Molecular Weight223.39 g/mol
Exact Mass223.14
IUPAC NameN-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine
SMILESCCC(CNC)Cc1ccc(SC)cc1
InChIInChI=1S/C13H21NS/c1-4-11(10-14-2)9-12-5-7-13(15-3)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3
InChIKeyVALMYXMLZYOCKB-UHFFFAOYSA-N
XLogP3.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-2-[[4-(2-methylpropyl)phenyl]methyl]butan-1-amine
CID 116931795
2-[(4-iodophenyl)methyl]-N-methylbutan-1-amine
CID 65490309
2-ethyl-N-methyl-N'-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 115254806
2-ethyl-N'-methyl-1-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 116946507
2-ethyl-N'-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine
CID 115251485
2-ethyl-N-(4-ethylsulfanylphenyl)-N'-methylpropane-1,3-diamine
CID 115254807
2-ethyl-N-methyl-N'-[4-(2-methylpropyl)phenyl]propane-1,3-diamine
CID 115254758
2-[(2,6-difluorophenyl)methyl]-N-methylbutan-1-amine
CID 114933384
(2S)-N-ethyl-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride
CID 69223599
2-[(4-ethoxy-3-methylphenyl)methyl]-N-methylbutan-1-amine
CID 116931822
1-ethyl-4-methylsulfanylbenzene
CID 142218139
2-[(4-iodophenyl)methyl]-N-methylpentan-1-amine
CID 65488914

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine?
The IUPAC name of N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine (CID 116931850) is N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine?
The canonical SMILES for N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine is CCC(CNC)Cc1ccc(SC)cc1.
What is the InChIKey of N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine?
The InChIKey is VALMYXMLZYOCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-4-11(10-14-2)9-12-5-7-13(15-3)8-6-12/h5-8,11,14H,4,9-10H2,1-3H3.
What are the key properties of N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine?
N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine has a molecular weight of 223.39 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(4-methylsulfanylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 116931850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).