(4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine

C13H18N2S — CID 142892002

IUPAC(4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine
SMILESCC1=C(\N)CCNC/C(c2ccc(C)s2)=C\1
InChIInChI=1S/C13H18N2S/c1-9-7-11(8-15-6-5-12(9)14)13-4-3-10(2)16-13/h3-4,7,15H,5-6,8,14H2,1-2H3/b11-7+,12-9+
InChIKeySIHNYOXWNRVQPN-HNWKWBPYSA-N
MW234.37 g/mol
LogP2.67
Rot. Bonds1

About (4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine

(4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine (PubChem CID 142892002) has the molecular formula C13H18N2S and a molecular weight of 234.37 g/mol. Its IUPAC name is (4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine.

Molecular Properties

Compound Name(4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine
PubChem CID142892002
Molecular FormulaC13H18N2S
Molecular Weight234.37 g/mol
Exact Mass234.12
IUPAC Name(4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine
SMILESCC1=C(\N)CCNC/C(c2ccc(C)s2)=C\1
InChIInChI=1S/C13H18N2S/c1-9-7-11(8-15-6-5-12(9)14)13-4-3-10(2)16-13/h3-4,7,15H,5-6,8,14H2,1-2H3/b11-7+,12-9+
InChIKeySIHNYOXWNRVQPN-HNWKWBPYSA-N
XLogP2.67
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.37
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine?
The IUPAC name of (4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine (CID 142892002) is (4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine.
What is the SMILES notation for (4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine?
The canonical SMILES for (4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine is CC1=C(\N)CCNC/C(c2ccc(C)s2)=C\1.
What is the InChIKey of (4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine?
The InChIKey is SIHNYOXWNRVQPN-HNWKWBPYSA-N. The full InChI is InChI=1S/C13H18N2S/c1-9-7-11(8-15-6-5-12(9)14)13-4-3-10(2)16-13/h3-4,7,15H,5-6,8,14H2,1-2H3/b11-7+,12-9+.
What are the key properties of (4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine?
(4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine has a molecular weight of 234.37 g/mol, XLogP of 2.67, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-5-methyl-7-(5-methylthiophen-2-yl)-1,2,3,8-tetrahydroazocin-4-amine is sourced from PubChem (CID 142892002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).