2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide

C19H38N2OS — CID 71070383

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide
SMILESCCCC(C)(CC)SCCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C19H38N2OS/c1-4-10-18(3,5-2)23-14-9-13-21-17(22)15-19(16-20)11-7-6-8-12-19/h4-16,20H2,1-3H3,(H,21,22)
InChIKeyMDLICWZBKZTVAI-UHFFFAOYSA-N
MW342.59 g/mol
LogP4.49
Rot. Bonds11

About 2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide

2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide (PubChem CID 71070383) has the molecular formula C19H38N2OS and a molecular weight of 342.59 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide
PubChem CID71070383
Molecular FormulaC19H38N2OS
Molecular Weight342.59 g/mol
Exact Mass342.27
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide
SMILESCCCC(C)(CC)SCCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C19H38N2OS/c1-4-10-18(3,5-2)23-14-9-13-21-17(22)15-19(16-20)11-7-6-8-12-19/h4-16,20H2,1-3H3,(H,21,22)
InChIKeyMDLICWZBKZTVAI-UHFFFAOYSA-N
XLogP4.49
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.59
LogP ≤ 54.49
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide (CID 71070383) is 2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide is CCCC(C)(CC)SCCCNC(=O)CC1(CN)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide?
The InChIKey is MDLICWZBKZTVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38N2OS/c1-4-10-18(3,5-2)23-14-9-13-21-17(22)15-19(16-20)11-7-6-8-12-19/h4-16,20H2,1-3H3,(H,21,22).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-[3-(3-methylhexan-3-ylsulfanyl)propyl]acetamide has a molecular weight of 342.59 g/mol, XLogP of 4.49, 11 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-(3-methylhexan-3-ylsulfanyl)propyl]acetamide is sourced from PubChem (CID 71070383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).