N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine

C16H20ClNOS — CID 115563790

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCc2sc3ccccc3c2Cl)CCO1
InChIInChI=1S/C16H20ClNOS/c1-16(2)9-11(7-8-19-16)18-10-14-15(17)12-5-3-4-6-13(12)20-14/h3-6,11,18H,7-10H2,1-2H3
InChIKeyPOCNDXNFRCSEON-UHFFFAOYSA-N
MW309.86 g/mol
LogP4.60
Rot. Bonds3

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine (PubChem CID 115563790) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine
PubChem CID115563790
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine
SMILESCC1(C)CC(NCc2sc3ccccc3c2Cl)CCO1
InChIInChI=1S/C16H20ClNOS/c1-16(2)9-11(7-8-19-16)18-10-14-15(17)12-5-3-4-6-13(12)20-14/h3-6,11,18H,7-10H2,1-2H3
InChIKeyPOCNDXNFRCSEON-UHFFFAOYSA-N
XLogP4.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine (CID 115563790) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine is CC1(C)CC(NCc2sc3ccccc3c2Cl)CCO1.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine?
The InChIKey is POCNDXNFRCSEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-16(2)9-11(7-8-19-16)18-10-14-15(17)12-5-3-4-6-13(12)20-14/h3-6,11,18H,7-10H2,1-2H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine has a molecular weight of 309.86 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2,2-dimethyloxan-4-amine is sourced from PubChem (CID 115563790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).