N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C17H19NOS — CID 80611628

IUPACN-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESc1ccc(-c2ccc(CNC3CC4CCC3O4)s2)cc1
InChIInChI=1S/C17H19NOS/c1-2-4-12(5-3-1)17-9-7-14(20-17)11-18-15-10-13-6-8-16(15)19-13/h1-5,7,9,13,15-16,18H,6,8,10-11H2
InChIKeyBSAXRFKDZYVDBI-UHFFFAOYSA-N
MW285.41 g/mol
LogP3.82
Rot. Bonds4

About N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80611628) has the molecular formula C17H19NOS and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80611628
Molecular FormulaC17H19NOS
Molecular Weight285.41 g/mol
Exact Mass285.12
IUPAC NameN-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESc1ccc(-c2ccc(CNC3CC4CCC3O4)s2)cc1
InChIInChI=1S/C17H19NOS/c1-2-4-12(5-3-1)17-9-7-14(20-17)11-18-15-10-13-6-8-16(15)19-13/h1-5,7,9,13,15-16,18H,6,8,10-11H2
InChIKeyBSAXRFKDZYVDBI-UHFFFAOYSA-N
XLogP3.82
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80611628) is N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is c1ccc(-c2ccc(CNC3CC4CCC3O4)s2)cc1.
What is the InChIKey of N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is BSAXRFKDZYVDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NOS/c1-2-4-12(5-3-1)17-9-7-14(20-17)11-18-15-10-13-6-8-16(15)19-13/h1-5,7,9,13,15-16,18H,6,8,10-11H2.
What are the key properties of N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 285.41 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-phenylthiophen-2-yl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80611628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).