2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine

C16H21NOS — CID 107783303

IUPAC2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCc1occc1Sc1ccc(CNCC(C)C)cc1
InChIInChI=1S/C16H21NOS/c1-12(2)10-17-11-14-4-6-15(7-5-14)19-16-8-9-18-13(16)3/h4-9,12,17H,10-11H2,1-3H3
InChIKeyIQNCFOHFLAZLEA-UHFFFAOYSA-N
MW275.42 g/mol
LogP4.48
Rot. Bonds6

About 2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine

2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 107783303) has the molecular formula C16H21NOS and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID107783303
Molecular FormulaC16H21NOS
Molecular Weight275.42 g/mol
Exact Mass275.13
IUPAC Name2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCc1occc1Sc1ccc(CNCC(C)C)cc1
InChIInChI=1S/C16H21NOS/c1-12(2)10-17-11-14-4-6-15(7-5-14)19-16-8-9-18-13(16)3/h4-9,12,17H,10-11H2,1-3H3
InChIKeyIQNCFOHFLAZLEA-UHFFFAOYSA-N
XLogP4.48
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of 2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine (CID 107783303) is 2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for 2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for 2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine is Cc1occc1Sc1ccc(CNCC(C)C)cc1.
What is the InChIKey of 2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is IQNCFOHFLAZLEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NOS/c1-12(2)10-17-11-14-4-6-15(7-5-14)19-16-8-9-18-13(16)3/h4-9,12,17H,10-11H2,1-3H3.
What are the key properties of 2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine?
2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 275.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 107783303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).