4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one

C13H21NOS — CID 116596414

IUPAC4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one
SMILESCCc1ccc(CC(=O)CC(CC)CN)s1
InChIInChI=1S/C13H21NOS/c1-3-10(9-14)7-11(15)8-13-6-5-12(4-2)16-13/h5-6,10H,3-4,7-9,14H2,1-2H3
InChIKeyCVNQAVJFWIQTTJ-UHFFFAOYSA-N
MW239.38 g/mol
LogP2.80
Rot. Bonds7

About 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one

4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one (PubChem CID 116596414) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one
PubChem CID116596414
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one
SMILESCCc1ccc(CC(=O)CC(CC)CN)s1
InChIInChI=1S/C13H21NOS/c1-3-10(9-14)7-11(15)8-13-6-5-12(4-2)16-13/h5-6,10H,3-4,7-9,14H2,1-2H3
InChIKeyCVNQAVJFWIQTTJ-UHFFFAOYSA-N
XLogP2.80
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one?
The IUPAC name of 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one (CID 116596414) is 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one?
The canonical SMILES for 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one is CCc1ccc(CC(=O)CC(CC)CN)s1.
What is the InChIKey of 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one?
The InChIKey is CVNQAVJFWIQTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-3-10(9-14)7-11(15)8-13-6-5-12(4-2)16-13/h5-6,10H,3-4,7-9,14H2,1-2H3.
What are the key properties of 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one?
4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one has a molecular weight of 239.38 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)hexan-2-one is sourced from PubChem (CID 116596414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).