2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide

C13H26N2OS — CID 59780090

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide
SMILESCSCCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C13H26N2OS/c1-17-9-5-8-15-12(16)10-13(11-14)6-3-2-4-7-13/h2-11,14H2,1H3,(H,15,16)
InChIKeyIOEDROWIBNYEKI-UHFFFAOYSA-N
MW258.43 g/mol
LogP2.15
Rot. Bonds7

About 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide

2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide (PubChem CID 59780090) has the molecular formula C13H26N2OS and a molecular weight of 258.43 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide
PubChem CID59780090
Molecular FormulaC13H26N2OS
Molecular Weight258.43 g/mol
Exact Mass258.18
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide
SMILESCSCCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C13H26N2OS/c1-17-9-5-8-15-12(16)10-13(11-14)6-3-2-4-7-13/h2-11,14H2,1H3,(H,15,16)
InChIKeyIOEDROWIBNYEKI-UHFFFAOYSA-N
XLogP2.15
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide;tert-butyl N-[[1-[2-(3-methylsulfanylpropylamino)-2-oxoethyl]cyclohexyl]methyl]carbamate
CID 158321725
2-[1-(aminomethyl)cyclohexyl]-N-(3-aminopropyl)acetamide
CID 104677967
2-[1-(aminomethyl)cyclohexyl]-N-[3-(2-methylpentan-2-ylsulfanyl)propyl]acetamide
CID 155427786
N-(2-aminoethyl)-2-[1-(aminomethyl)cyclohexyl]acetamide
CID 104677966
2-[1-(aminomethyl)cyclohexyl]-N-[4-(dimethylamino)butyl]acetamide
CID 104678084
2-[1-(aminomethyl)cyclobutyl]-N-(3-aminopropyl)acetamide
CID 81171928
2-[1-(aminomethyl)cyclohexyl]-N-[3-(methanesulfonamido)propyl]acetamide
CID 104844350
N-(3-methylsulfanylpropyl)-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107030296
ethyl 4-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]butanoate
CID 104678297
2-[1-(aminomethyl)cyclohexyl]-N-(2-methoxyethyl)acetamide
CID 82680747
2-[1-(aminomethyl)cyclohexyl]-N-[2-[ethyl(methyl)amino]ethyl]acetamide
CID 113440176
2-[1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexyl]acetic acid
CID 63959204

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide (CID 59780090) is 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide is CSCCCNC(=O)CC1(CN)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide?
The InChIKey is IOEDROWIBNYEKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2OS/c1-17-9-5-8-15-12(16)10-13(11-14)6-3-2-4-7-13/h2-11,14H2,1H3,(H,15,16).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide has a molecular weight of 258.43 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]-N-(3-methylsulfanylpropyl)acetamide is sourced from PubChem (CID 59780090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).