N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine

C17H25NOS — CID 63982938

IUPACN-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCCCCc1oc2ccccc2c1CNCCCSC
InChIInChI=1S/C17H25NOS/c1-3-4-9-17-15(13-18-11-7-12-20-2)14-8-5-6-10-16(14)19-17/h5-6,8,10,18H,3-4,7,9,11-13H2,1-2H3
InChIKeyDLYNAXUNVRXKOU-UHFFFAOYSA-N
MW291.46 g/mol
LogP4.62
Rot. Bonds9

About N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine

N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine (PubChem CID 63982938) has the molecular formula C17H25NOS and a molecular weight of 291.46 g/mol. Its IUPAC name is N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine
PubChem CID63982938
Molecular FormulaC17H25NOS
Molecular Weight291.46 g/mol
Exact Mass291.17
IUPAC NameN-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine
SMILESCCCCc1oc2ccccc2c1CNCCCSC
InChIInChI=1S/C17H25NOS/c1-3-4-9-17-15(13-18-11-7-12-20-2)14-8-5-6-10-16(14)19-17/h5-6,8,10,18H,3-4,7,9,11-13H2,1-2H3
InChIKeyDLYNAXUNVRXKOU-UHFFFAOYSA-N
XLogP4.62
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.46
LogP ≤ 54.62
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

N-[(2-butyl-1-benzofuran-3-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43392179
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-ethoxypropan-1-amine
CID 43392217
N-[(2-ethyl-1-benzofuran-3-yl)methyl]pentan-1-amine
CID 43226064
N-[[2-[[methyl(2-methylsulfanylethyl)amino]methyl]-1-benzofuran-3-yl]methyl]propan-1-amine
CID 115987745
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-methylsulfanylethanamine
CID 82705605
methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate
CID 43494618
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylpentan-3-amine
CID 106328362
3-[(2-butyl-1-benzofuran-3-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103731518
N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-thiophen-3-ylmethanamine
CID 63001648
N-[(2-butyl-1-benzofuran-3-yl)methyl]butan-2-amine
CID 43392136
N-[(2-butyl-1-benzofuran-3-yl)methyl]pyrimidin-5-amine
CID 107588194
(2-butyl-1-benzofuran-3-yl)methanamine
CID 43492779

Frequently Asked Questions

What is the IUPAC name of N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine?
The IUPAC name of N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine (CID 63982938) is N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine?
The canonical SMILES for N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine is CCCCc1oc2ccccc2c1CNCCCSC.
What is the InChIKey of N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine?
The InChIKey is DLYNAXUNVRXKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NOS/c1-3-4-9-17-15(13-18-11-7-12-20-2)14-8-5-6-10-16(14)19-17/h5-6,8,10,18H,3-4,7,9,11-13H2,1-2H3.
What are the key properties of N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine?
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine has a molecular weight of 291.46 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 63982938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).