4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine

C13H21NS — CID 118527567

IUPAC4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine
SMILESCSCc1cc(C)cc(CCCCN)c1
InChIInChI=1S/C13H21NS/c1-11-7-12(5-3-4-6-14)9-13(8-11)10-15-2/h7-9H,3-6,10,14H2,1-2H3
InChIKeyKCKCCLWBGMCHPC-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.14
Rot. Bonds6

About 4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine

4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine (PubChem CID 118527567) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine.

Molecular Properties

Compound Name4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine
PubChem CID118527567
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine
SMILESCSCc1cc(C)cc(CCCCN)c1
InChIInChI=1S/C13H21NS/c1-11-7-12(5-3-4-6-14)9-13(8-11)10-15-2/h7-9H,3-6,10,14H2,1-2H3
InChIKeyKCKCCLWBGMCHPC-UHFFFAOYSA-N
XLogP3.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.14
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

3-(6-aminohexyl)-N-ethyl-5-(methylsulfanylmethyl)aniline
CID 166736335
4-(2,4,6-trimethylphenyl)butan-1-amine
CID 19966399
2-[3-(4-aminobutyl)-5-methylphenyl]ethylurea
CID 118527566
4-(3-cyclopropyl-5-methylphenyl)butan-1-amine
CID 66581588
1-[5-(3,5-dimethylphenyl)pentyl]-3,5-dimethylbenzene
CID 22920116
3-(3-chloro-5-methylphenyl)propan-1-amine
CID 83696794
1-[3-(4-aminobutyl)-5-methylphenyl]-2,2-dimethylpropan-1-amine
CID 118527280
ethane;4-(3-methylphenyl)butan-1-amine
CID 142116258
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
[3-(4-aminobutyl)-5-ethylphenyl]methanol
CID 70653560
1-ethyl-3-methyl-5-pentylbenzene
CID 142401293
1-(chloromethyl)-3-(3-chloropropyl)-5-methylbenzene
CID 131432314

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine?
The IUPAC name of 4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine (CID 118527567) is 4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine.
What is the SMILES notation for 4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine?
The canonical SMILES for 4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine is CSCc1cc(C)cc(CCCCN)c1.
What is the InChIKey of 4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine?
The InChIKey is KCKCCLWBGMCHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-11-7-12(5-3-4-6-14)9-13(8-11)10-15-2/h7-9H,3-6,10,14H2,1-2H3.
What are the key properties of 4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine?
4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine has a molecular weight of 223.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(methylsulfanylmethyl)phenyl]butan-1-amine is sourced from PubChem (CID 118527567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).