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

C16H32N2OS — CID 71071928

IUPAC2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide
SMILESCC(C)(C)SCCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C16H32N2OS/c1-15(2,3)20-11-7-10-18-14(19)12-16(13-17)8-5-4-6-9-16/h4-13,17H2,1-3H3,(H,18,19)
InChIKeyTUUGBEFAOPEAHN-UHFFFAOYSA-N
MW300.51 g/mol
LogP3.32
Rot. Bonds7

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

2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide (PubChem CID 71071928) has the molecular formula C16H32N2OS and a molecular weight of 300.51 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide
PubChem CID71071928
Molecular FormulaC16H32N2OS
Molecular Weight300.51 g/mol
Exact Mass300.22
IUPAC Name2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide
SMILESCC(C)(C)SCCCNC(=O)CC1(CN)CCCCC1
InChIInChI=1S/C16H32N2OS/c1-15(2,3)20-11-7-10-18-14(19)12-16(13-17)8-5-4-6-9-16/h4-13,17H2,1-3H3,(H,18,19)
InChIKeyTUUGBEFAOPEAHN-UHFFFAOYSA-N
XLogP3.32
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.51
LogP ≤ 53.32
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-tert-butylsulfanylpropyl)acetamide?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide (CID 71071928) is 2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide is CC(C)(C)SCCCNC(=O)CC1(CN)CCCCC1.
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide?
The InChIKey is TUUGBEFAOPEAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2OS/c1-15(2,3)20-11-7-10-18-14(19)12-16(13-17)8-5-4-6-9-16/h4-13,17H2,1-3H3,(H,18,19).
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide?
2-[1-(aminomethyl)cyclohexyl]-N-(3-tert-butylsulfanylpropyl)acetamide has a molecular weight of 300.51 g/mol, XLogP of 3.32, 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-tert-butylsulfanylpropyl)acetamide is sourced from PubChem (CID 71071928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).