3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one

C12H18ClNOS — CID 116597969

IUPAC3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one
SMILESCC(C)CC(CN)C(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C12H18ClNOS/c1-8(2)5-9(7-14)11(15)6-10-3-4-12(13)16-10/h3-4,8-9H,5-7,14H2,1-2H3
InChIKeyXICKCHTXHIICII-UHFFFAOYSA-N
MW259.80 g/mol
LogP3.13
Rot. Bonds6

About 3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one

3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one (PubChem CID 116597969) has the molecular formula C12H18ClNOS and a molecular weight of 259.80 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one
PubChem CID116597969
Molecular FormulaC12H18ClNOS
Molecular Weight259.80 g/mol
Exact Mass259.08
IUPAC Name3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one
SMILESCC(C)CC(CN)C(=O)Cc1ccc(Cl)s1
InChIInChI=1S/C12H18ClNOS/c1-8(2)5-9(7-14)11(15)6-10-3-4-12(13)16-10/h3-4,8-9H,5-7,14H2,1-2H3
InChIKeyXICKCHTXHIICII-UHFFFAOYSA-N
XLogP3.13
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.80
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-(5-chlorothiophen-2-yl)-4,4-dimethylpentan-2-one
CID 116611485
3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116597817
2-(5-chlorothiophen-2-yl)-N-(2-methylpropyl)acetamide
CID 110767654
2-N-[(5-chlorothiophen-2-yl)methyl]-2-N,4-dimethylpentane-1,2-diamine
CID 61438169
1-(5-chlorothiophen-2-yl)-3-(2-methylpropylsulfanyl)propan-2-one
CID 65138405
1-(5-chlorothiophen-2-yl)-3-ethoxypentan-2-one
CID 116707702
1-amino-3-(5-chlorothiophen-2-yl)-1-thiophen-2-ylpropan-2-one
CID 116601595
2-amino-N-[(5-chlorothiophen-2-yl)methyl]-N-ethyl-4-methylpentanamide
CID 54869465
(2R)-2-[[2-(5-chlorothiophen-2-yl)acetyl]amino]propanoic acid
CID 98015763
2-(aminomethyl)-3-(5-chlorothiophen-2-yl)propan-1-ol
CID 55220976
3-[(5-chlorothiophen-2-yl)methylsulfonyl]-2-methylpropan-1-amine
CID 81202609
N-[(5-chlorothiophen-2-yl)methyl]-2-hydroxypropanamide
CID 115140641

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one?
The IUPAC name of 3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one (CID 116597969) is 3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one is CC(C)CC(CN)C(=O)Cc1ccc(Cl)s1.
What is the InChIKey of 3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one?
The InChIKey is XICKCHTXHIICII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNOS/c1-8(2)5-9(7-14)11(15)6-10-3-4-12(13)16-10/h3-4,8-9H,5-7,14H2,1-2H3.
What are the key properties of 3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one?
3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one has a molecular weight of 259.80 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(5-chlorothiophen-2-yl)-5-methylhexan-2-one is sourced from PubChem (CID 116597969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).