N-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine

C18H26N2S — CID 71095347

IUPACN-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine
SMILESCC(C)(C)c1cc(CNc2ccncc2)c(C(C)(C)C)s1
InChIInChI=1S/C18H26N2S/c1-17(2,3)15-11-13(16(21-15)18(4,5)6)12-20-14-7-9-19-10-8-14/h7-11H,12H2,1-6H3,(H,19,20)
InChIKeyNWSJXXDHOQTRRZ-UHFFFAOYSA-N
MW302.49 g/mol
LogP5.35
Rot. Bonds3

About N-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine

N-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine (PubChem CID 71095347) has the molecular formula C18H26N2S and a molecular weight of 302.49 g/mol. Its IUPAC name is N-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine
PubChem CID71095347
Molecular FormulaC18H26N2S
Molecular Weight302.49 g/mol
Exact Mass302.18
IUPAC NameN-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine
SMILESCC(C)(C)c1cc(CNc2ccncc2)c(C(C)(C)C)s1
InChIInChI=1S/C18H26N2S/c1-17(2,3)15-11-13(16(21-15)18(4,5)6)12-20-14-7-9-19-10-8-14/h7-11H,12H2,1-6H3,(H,19,20)
InChIKeyNWSJXXDHOQTRRZ-UHFFFAOYSA-N
XLogP5.35
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.49
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine?
The IUPAC name of N-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine (CID 71095347) is N-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine.
What is the SMILES notation for N-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine?
The canonical SMILES for N-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine is CC(C)(C)c1cc(CNc2ccncc2)c(C(C)(C)C)s1.
What is the InChIKey of N-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine?
The InChIKey is NWSJXXDHOQTRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2S/c1-17(2,3)15-11-13(16(21-15)18(4,5)6)12-20-14-7-9-19-10-8-14/h7-11H,12H2,1-6H3,(H,19,20).
What are the key properties of N-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine?
N-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine has a molecular weight of 302.49 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-ditert-butylthiophen-3-yl)methyl]pyridin-4-amine is sourced from PubChem (CID 71095347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).