N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine

C20H35NOS — CID 3506168

IUPACN-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine
SMILESCC(C)CCC1(CCNC(C)c2cccs2)CCOC(C)(C)C1
InChIInChI=1S/C20H35NOS/c1-16(2)8-9-20(11-13-22-19(4,5)15-20)10-12-21-17(3)18-7-6-14-23-18/h6-7,14,16-17,21H,8-13,15H2,1-5H3
InChIKeyNUYURMBOCIDFQI-UHFFFAOYSA-N
MW337.57 g/mol
LogP5.80
Rot. Bonds8

About N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine

N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine (PubChem CID 3506168) has the molecular formula C20H35NOS and a molecular weight of 337.57 g/mol. Its IUPAC name is N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine
PubChem CID3506168
Molecular FormulaC20H35NOS
Molecular Weight337.57 g/mol
Exact Mass337.24
IUPAC NameN-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine
SMILESCC(C)CCC1(CCNC(C)c2cccs2)CCOC(C)(C)C1
InChIInChI=1S/C20H35NOS/c1-16(2)8-9-20(11-13-22-19(4,5)15-20)10-12-21-17(3)18-7-6-14-23-18/h6-7,14,16-17,21H,8-13,15H2,1-5H3
InChIKeyNUYURMBOCIDFQI-UHFFFAOYSA-N
XLogP5.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.57
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine?
The IUPAC name of N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine (CID 3506168) is N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine.
What is the SMILES notation for N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine?
The canonical SMILES for N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine is CC(C)CCC1(CCNC(C)c2cccs2)CCOC(C)(C)C1.
What is the InChIKey of N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine?
The InChIKey is NUYURMBOCIDFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NOS/c1-16(2)8-9-20(11-13-22-19(4,5)15-20)10-12-21-17(3)18-7-6-14-23-18/h6-7,14,16-17,21H,8-13,15H2,1-5H3.
What are the key properties of N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine?
N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine has a molecular weight of 337.57 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-1-thiophen-2-ylethanamine is sourced from PubChem (CID 3506168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).