3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine

C13H21NOS — CID 66228621

IUPAC3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine
SMILESCOc1ccc(C)cc1CSC(C)CCN
InChIInChI=1S/C13H21NOS/c1-10-4-5-13(15-3)12(8-10)9-16-11(2)6-7-14/h4-5,8,11H,6-7,9,14H2,1-3H3
InChIKeyTTXGTOKREFGYKT-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.97
Rot. Bonds6

About 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine

3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine (PubChem CID 66228621) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine
PubChem CID66228621
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine
SMILESCOc1ccc(C)cc1CSC(C)CCN
InChIInChI=1S/C13H21NOS/c1-10-4-5-13(15-3)12(8-10)9-16-11(2)6-7-14/h4-5,8,11H,6-7,9,14H2,1-3H3
InChIKeyTTXGTOKREFGYKT-UHFFFAOYSA-N
XLogP2.97
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methoxy-5-methylphenyl)sulfanylbutan-1-amine
CID 117032659
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]propanoic acid
CID 43092549
3-N-[2-(2-methoxy-5-methylphenyl)ethyl]-3-N-methylbutane-1,3-diamine
CID 117040436
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-4-methylaniline
CID 79142232
2-[(2-methoxy-5-methylphenyl)methylsulfanyl]-5-methylaniline
CID 43302415
4-amino-1-(2-methoxy-5-methylphenyl)pentan-3-ol
CID 83933089
4-amino-2-[(2-methoxy-5-methylphenyl)methyl]butanoic acid
CID 104681023
5-(2-methoxy-5-methylphenyl)pentan-2-amine
CID 64505046
2-[1-(2-methoxy-5-methylphenyl)propan-2-yl]propane-1,3-diamine
CID 83933019
1-butan-2-ylsulfanyl-3-(2-methoxy-5-methylphenyl)propan-2-amine
CID 65136479
4-amino-1-[(2-methoxy-5-methylphenyl)methyl-methylamino]butan-2-ol
CID 117039190
1-(2-methoxy-5-methylphenyl)-5-methylhexan-2-amine
CID 55041467

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine (CID 66228621) is 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine is COc1ccc(C)cc1CSC(C)CCN.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine?
The InChIKey is TTXGTOKREFGYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-10-4-5-13(15-3)12(8-10)9-16-11(2)6-7-14/h4-5,8,11H,6-7,9,14H2,1-3H3.
What are the key properties of 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine?
3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)methylsulfanyl]butan-1-amine is sourced from PubChem (CID 66228621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).