6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine

C15H28N2S — CID 103527657

IUPAC6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine
SMILESCCCn1ccc(CNCCCCCCSC)c1
InChIInChI=1S/C15H28N2S/c1-3-10-17-11-8-15(14-17)13-16-9-6-4-5-7-12-18-2/h8,11,14,16H,3-7,9-10,12-13H2,1-2H3
InChIKeyYGBWYSZYTOWXSB-UHFFFAOYSA-N
MW268.47 g/mol
LogP3.91
Rot. Bonds11

About 6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine

6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine (PubChem CID 103527657) has the molecular formula C15H28N2S and a molecular weight of 268.47 g/mol. Its IUPAC name is 6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine.

Molecular Properties

Compound Name6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine
PubChem CID103527657
Molecular FormulaC15H28N2S
Molecular Weight268.47 g/mol
Exact Mass268.20
IUPAC Name6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine
SMILESCCCn1ccc(CNCCCCCCSC)c1
InChIInChI=1S/C15H28N2S/c1-3-10-17-11-8-15(14-17)13-16-9-6-4-5-7-12-18-2/h8,11,14,16H,3-7,9-10,12-13H2,1-2H3
InChIKeyYGBWYSZYTOWXSB-UHFFFAOYSA-N
XLogP3.91
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.47
LogP ≤ 53.91
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

3-[(1-propylpyrrol-3-yl)methylamino]propanenitrile
CID 66399043
2-methyl-5-[(1-propylpyrrol-3-yl)methylamino]pentan-1-ol
CID 103527583
2-ethoxy-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66399050
6-[(1-ethylpyrrol-3-yl)methylamino]hexan-1-ol
CID 103270570
N-[(1-dodecylpyrrol-3-yl)methyl]ethanamine
CID 66404098
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
2-cyclopentyloxy-N-[(1-propylpyrrol-3-yl)methyl]ethanamine
CID 66416757
1-(4-bromophenyl)-N-[(1-propylpyrrol-3-yl)methyl]methanamine
CID 66399030
2-methyl-N-[(1-propylpyrrol-3-yl)methyl]butan-1-amine
CID 66416750
N-[[1-(3-methoxypropyl)pyrrol-3-yl]methyl]propan-1-amine
CID 66404929
N-[(1-butylpyrrol-3-yl)methyl]-2-methoxyethanamine
CID 66406021
[4-[(6-methylsulfanylhexylamino)methyl]phenyl]methanol
CID 114125587

Frequently Asked Questions

What is the IUPAC name of 6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine?
The IUPAC name of 6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine (CID 103527657) is 6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine.
What is the SMILES notation for 6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine?
The canonical SMILES for 6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine is CCCn1ccc(CNCCCCCCSC)c1.
What is the InChIKey of 6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine?
The InChIKey is YGBWYSZYTOWXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2S/c1-3-10-17-11-8-15(14-17)13-16-9-6-4-5-7-12-18-2/h8,11,14,16H,3-7,9-10,12-13H2,1-2H3.
What are the key properties of 6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine?
6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine has a molecular weight of 268.47 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfanyl-N-[(1-propylpyrrol-3-yl)methyl]hexan-1-amine is sourced from PubChem (CID 103527657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).