N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine

C17H26N2OS — CID 115987745

IUPACN-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine
SMILESCCCNCc1c(CN(C)CCSC)oc2ccccc12
InChIInChI=1S/C17H26N2OS/c1-4-9-18-12-15-14-7-5-6-8-16(14)20-17(15)13-19(2)10-11-21-3/h5-8,18H,4,9-13H2,1-3H3
InChIKeyJQYUCENAWNCGGY-UHFFFAOYSA-N
MW306.47 g/mol
LogP3.73
Rot. Bonds9

About N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine

N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine (PubChem CID 115987745) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine
PubChem CID115987745
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC NameN-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine
SMILESCCCNCc1c(CN(C)CCSC)oc2ccccc12
InChIInChI=1S/C17H26N2OS/c1-4-9-18-12-15-14-7-5-6-8-16(14)20-17(15)13-19(2)10-11-21-3/h5-8,18H,4,9-13H2,1-3H3
InChIKeyJQYUCENAWNCGGY-UHFFFAOYSA-N
XLogP3.73
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(ethylaminomethyl)-1-benzofuran-3-yl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 115987741
N-[[3-(aminomethyl)-1-benzofuran-2-yl]methyl]-N-methyl-2-methylsulfanylethanamine
CID 112665490
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982938
N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]furan-3-yl]methyl]propan-1-amine
CID 112665475
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
N-[(2-butyl-1-benzofuran-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43392179
N-[[2-(butoxymethyl)-1-benzofuran-3-yl]methyl]propan-1-amine
CID 62449528
N-[(2-ethyl-1-benzofuran-3-yl)methyl]pentan-1-amine
CID 43226064
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
N'-[(2-ethyl-1-benzofuran-3-yl)methyl]ethane-1,2-diamine
CID 60888739
N-methyl-N-[[3-(methylaminomethyl)-1-benzofuran-2-yl]methyl]-2-propan-2-yloxyethanamine
CID 81064362
N-[[2-(cyclobutyloxymethyl)-1-benzofuran-3-yl]methyl]propan-1-amine
CID 62441049

Frequently Asked Questions

What is the IUPAC name of N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine (CID 115987745) is N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine is CCCNCc1c(CN(C)CCSC)oc2ccccc12.
What is the InChIKey of N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine?
The InChIKey is JQYUCENAWNCGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-4-9-18-12-15-14-7-5-6-8-16(14)20-17(15)13-19(2)10-11-21-3/h5-8,18H,4,9-13H2,1-3H3.
What are the key properties of N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine?
N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine has a molecular weight of 306.47 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 115987745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).