2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide

C14H25BrN2O2S — CID 25059874

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide
SMILESNCC1(CC(=O)NCCSCC(=O)CBr)CCCCC1
InChIInChI=1S/C14H25BrN2O2S/c15-9-12(18)10-20-7-6-17-13(19)8-14(11-16)4-2-1-3-5-14/h1-11,16H2,(H,17,19)
InChIKeyFPLWFFGKUQBEHW-UHFFFAOYSA-N
MW365.34 g/mol
LogP2.10
Rot. Bonds9

About 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide

2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide (PubChem CID 25059874) has the molecular formula C14H25BrN2O2S and a molecular weight of 365.34 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide
PubChem CID25059874
Molecular FormulaC14H25BrN2O2S
Molecular Weight365.34 g/mol
Exact Mass364.08
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide
SMILESNCC1(CC(=O)NCCSCC(=O)CBr)CCCCC1
InChIInChI=1S/C14H25BrN2O2S/c15-9-12(18)10-20-7-6-17-13(19)8-14(11-16)4-2-1-3-5-14/h1-11,16H2,(H,17,19)
InChIKeyFPLWFFGKUQBEHW-UHFFFAOYSA-N
XLogP2.10
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide
CID 59780090
2-[1-(aminomethyl)cyclohexyl]-N-[2-[(2R)-butan-2-yl]sulfanylethyl]acetamide
CID 71070455
2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-methyl-2-oxoheptadecyl)sulfanylethyl]acetamide
CID 71071692
2-[1-(aminomethyl)cyclohexyl]-N-[2-[2-(methylamino)-2-oxoethyl]sulfanylethyl]acetamide
CID 71071932
2-[1-(aminomethyl)cyclohexyl]-N-(2-butan-2-ylsulfanylethyl)acetamide
CID 78001154
2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-cyclotetradecyl-2-oxopropyl)sulfanylethyl]acetamide
CID 90392294
2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-oxobutylsulfanyl)ethyl]acetamide
CID 129142878
2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-amino-2-oxoethyl)sulfanylpropyl]acetamide
CID 137483160
2-[1-(aminomethyl)cyclohexyl]-N-[2-(2-amino-2-oxoethyl)sulfanylethyl]acetamide
CID 166927562
N-[[1-(bromomethyl)cyclohexyl]methyl]thiolane-2-carboxamide
CID 103969859
2-[1-(aminomethyl)cyclohexyl]-N-(thiolan-2-ylmethyl)acetamide
CID 104678464
2-[1-(aminomethyl)cyclohexyl]-N-(thian-2-ylmethyl)acetamide
CID 104678465

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide (CID 25059874) is 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide is NCC1(CC(=O)NCCSCC(=O)CBr)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide?
The InChIKey is FPLWFFGKUQBEHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2O2S/c15-9-12(18)10-20-7-6-17-13(19)8-14(11-16)4-2-1-3-5-14/h1-11,16H2,(H,17,19).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide has a molecular weight of 365.34 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]-N-[2-(3-bromo-2-oxopropyl)sulfanylethyl]acetamide is sourced from PubChem (CID 25059874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).