N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine

C18H25NOS — CID 107295422

IUPACN-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCCCCc1oc2ccccc2c1CNCC1CCSC1
InChIInChI=1S/C18H25NOS/c1-2-3-7-18-16(12-19-11-14-9-10-21-13-14)15-6-4-5-8-17(15)20-18/h4-6,8,14,19H,2-3,7,9-13H2,1H3
InChIKeyBQPWYPXXCADWSR-UHFFFAOYSA-N
MW303.47 g/mol
LogP4.62
Rot. Bonds7

About N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine

N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine (PubChem CID 107295422) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine.

Molecular Properties

Compound NameN-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine
PubChem CID107295422
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC NameN-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine
SMILESCCCCc1oc2ccccc2c1CNCC1CCSC1
InChIInChI=1S/C18H25NOS/c1-2-3-7-18-16(12-19-11-14-9-10-21-13-14)15-6-4-5-8-17(15)20-18/h4-6,8,14,19H,2-3,7,9-13H2,1H3
InChIKeyBQPWYPXXCADWSR-UHFFFAOYSA-N
XLogP4.62
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-cyclopropylethanamine
CID 43400232
methyl 2-[(2-butyl-1-benzofuran-3-yl)methylamino]acetate
CID 43494618
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-ethoxypropan-1-amine
CID 43392217
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
1-cyclohexyl-N-[(2-ethyl-1-benzofuran-3-yl)methyl]methanamine
CID 43226082
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-methylsulfanylpropan-1-amine
CID 63982938
N-[(2-butyl-1-benzofuran-3-yl)methyl]-3-methylpentan-3-amine
CID 106328362
N-[(2-butyl-1-benzofuran-3-yl)methyl]butan-2-amine
CID 43392136
N-[(2-butyl-1-benzofuran-3-yl)methyl]piperidin-1-amine
CID 83009139
(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]-1-(thiolan-3-yl)methanamine?
The IUPAC name of N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine (CID 107295422) is N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine.
What is the SMILES notation for N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine?
The canonical SMILES for N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine is CCCCc1oc2ccccc2c1CNCC1CCSC1.
What is the InChIKey of N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine?
The InChIKey is BQPWYPXXCADWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-2-3-7-18-16(12-19-11-14-9-10-21-13-14)15-6-4-5-8-17(15)20-18/h4-6,8,14,19H,2-3,7,9-13H2,1H3.
What are the key properties of N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine?
N-[(2-butyl-1-benzofuran-3-yl)methyl]-1-(thiolan-3-yl)methanamine has a molecular weight of 303.47 g/mol, XLogP of 4.62, 7 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]-1-(thiolan-3-yl)methanamine is sourced from PubChem (CID 107295422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).