N-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline

C18H23NOS — CID 2847081

IUPACN-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline
SMILESCOc1ccc(CCC(C)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C18H23NOS/c1-14(19-16-5-4-6-18(13-16)21-3)7-8-15-9-11-17(20-2)12-10-15/h4-6,9-14,19H,7-8H2,1-3H3
InChIKeyJBFNRZAXVFYVOB-UHFFFAOYSA-N
MW301.46 g/mol
LogP4.85
Rot. Bonds7

About N-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline

N-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline (PubChem CID 2847081) has the molecular formula C18H23NOS and a molecular weight of 301.46 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline
PubChem CID2847081
Molecular FormulaC18H23NOS
Molecular Weight301.46 g/mol
Exact Mass301.15
IUPAC NameN-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline
SMILESCOc1ccc(CCC(C)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C18H23NOS/c1-14(19-16-5-4-6-18(13-16)21-3)7-8-15-9-11-17(20-2)12-10-15/h4-6,9-14,19H,7-8H2,1-3H3
InChIKeyJBFNRZAXVFYVOB-UHFFFAOYSA-N
XLogP4.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline?
The IUPAC name of N-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline (CID 2847081) is N-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline?
The canonical SMILES for N-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline is COc1ccc(CCC(C)Nc2cccc(SC)c2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline?
The InChIKey is JBFNRZAXVFYVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS/c1-14(19-16-5-4-6-18(13-16)21-3)7-8-15-9-11-17(20-2)12-10-15/h4-6,9-14,19H,7-8H2,1-3H3.
What are the key properties of N-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline?
N-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline has a molecular weight of 301.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)butan-2-yl]-3-methylsulfanylaniline is sourced from PubChem (CID 2847081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).