3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine

C13H23NOS — CID 107782618

IUPAC3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine
SMILESCc1occc1SC(C)CNCCC(C)C
InChIInChI=1S/C13H23NOS/c1-10(2)5-7-14-9-11(3)16-13-6-8-15-12(13)4/h6,8,10-11,14H,5,7,9H2,1-4H3
InChIKeyWVMBXTUYAINSOM-UHFFFAOYSA-N
MW241.40 g/mol
LogP3.70
Rot. Bonds7

About 3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine

3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine (PubChem CID 107782618) has the molecular formula C13H23NOS and a molecular weight of 241.40 g/mol. Its IUPAC name is 3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine
PubChem CID107782618
Molecular FormulaC13H23NOS
Molecular Weight241.40 g/mol
Exact Mass241.15
IUPAC Name3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine
SMILESCc1occc1SC(C)CNCCC(C)C
InChIInChI=1S/C13H23NOS/c1-10(2)5-7-14-9-11(3)16-13-6-8-15-12(13)4/h6,8,10-11,14H,5,7,9H2,1-4H3
InChIKeyWVMBXTUYAINSOM-UHFFFAOYSA-N
XLogP3.70
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylfuran-3-yl)sulfanyl-N-prop-2-ynylpropan-1-amine
CID 107782610
N-(furan-2-ylmethyl)-2-(2-methylfuran-3-yl)sulfanylpropan-1-amine
CID 107782540
N-[2-(4-fluorophenyl)sulfanylpropyl]-3-methylbutan-1-amine
CID 62583354
methyl 3-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107779007
3-methyl-N-(2-pyrimidin-2-ylsulfanylpropyl)butan-1-amine
CID 62578838
methyl 2-amino-2-methyl-4-(2-methylfuran-3-yl)sulfanylpentanoate
CID 107782174
N-[2-(3-methoxyphenyl)sulfanylpropyl]-3-methylbutan-1-amine
CID 62582786
2-methyl-N-[[4-(2-methylfuran-3-yl)sulfanylphenyl]methyl]propan-1-amine
CID 107783303
2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propan-2-ylamino)pentanenitrile
CID 107781707
3-methyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propyl]butan-1-amine
CID 62874777
2-methyl-4-(2-methylfuran-3-yl)sulfanyl-2-(propylamino)pentanoic acid
CID 107782178
2-methyl-3-[(2-methylfuran-3-yl)disulfanyl]furan
CID 526624

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine?
The IUPAC name of 3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine (CID 107782618) is 3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine.
What is the SMILES notation for 3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine?
The canonical SMILES for 3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine is Cc1occc1SC(C)CNCCC(C)C.
What is the InChIKey of 3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine?
The InChIKey is WVMBXTUYAINSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NOS/c1-10(2)5-7-14-9-11(3)16-13-6-8-15-12(13)4/h6,8,10-11,14H,5,7,9H2,1-4H3.
What are the key properties of 3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine?
3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine has a molecular weight of 241.40 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(2-methylfuran-3-yl)sulfanylpropyl]butan-1-amine is sourced from PubChem (CID 107782618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).