4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one

C15H25NOS — CID 116577024

IUPAC4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one
SMILESCCc1ccc(CC(=O)CC(CN)CC(C)C)s1
InChIInChI=1S/C15H25NOS/c1-4-14-5-6-15(18-14)9-13(17)8-12(10-16)7-11(2)3/h5-6,11-12H,4,7-10,16H2,1-3H3
InChIKeyHJMXMENGMDCUSF-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.43
Rot. Bonds8

About 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one

4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one (PubChem CID 116577024) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one.

Molecular Properties

Compound Name4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one
PubChem CID116577024
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one
SMILESCCc1ccc(CC(=O)CC(CN)CC(C)C)s1
InChIInChI=1S/C15H25NOS/c1-4-14-5-6-15(18-14)9-13(17)8-12(10-16)7-11(2)3/h5-6,11-12H,4,7-10,16H2,1-3H3
InChIKeyHJMXMENGMDCUSF-UHFFFAOYSA-N
XLogP3.43
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one?
The IUPAC name of 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one (CID 116577024) is 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one.
What is the SMILES notation for 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one?
The canonical SMILES for 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one is CCc1ccc(CC(=O)CC(CN)CC(C)C)s1.
What is the InChIKey of 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one?
The InChIKey is HJMXMENGMDCUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-4-14-5-6-15(18-14)9-13(17)8-12(10-16)7-11(2)3/h5-6,11-12H,4,7-10,16H2,1-3H3.
What are the key properties of 4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one?
4-(aminomethyl)-1-(5-ethylthiophen-2-yl)-6-methylheptan-2-one has a molecular weight of 267.44 g/mol, XLogP of 3.43, 8 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)-6-methylheptan-2-one is sourced from PubChem (CID 116577024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).