N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

C17H33NO2S — CID 106729828

IUPACN-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(CCS(=O)(=O)C(C)(C)C)CC2CCC1C2
InChIInChI=1S/C17H33NO2S/c1-5-9-18-13-17(12-14-6-7-15(17)11-14)8-10-21(19,20)16(2,3)4/h14-15,18H,5-13H2,1-4H3
InChIKeyKQPXNDQXIJMEDN-UHFFFAOYSA-N
MW315.52 g/mol
LogP3.40
Rot. Bonds7

About N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (PubChem CID 106729828) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
PubChem CID106729828
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC NameN-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(CCS(=O)(=O)C(C)(C)C)CC2CCC1C2
InChIInChI=1S/C17H33NO2S/c1-5-9-18-13-17(12-14-6-7-15(17)11-14)8-10-21(19,20)16(2,3)4/h14-15,18H,5-13H2,1-4H3
InChIKeyKQPXNDQXIJMEDN-UHFFFAOYSA-N
XLogP3.40
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.40
H-Bond Donors ≤ 51
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 N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (CID 106729828) is N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is CCCNCC1(CCS(=O)(=O)C(C)(C)C)CC2CCC1C2.
What is the InChIKey of N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The InChIKey is KQPXNDQXIJMEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-5-9-18-13-17(12-14-6-7-15(17)11-14)8-10-21(19,20)16(2,3)4/h14-15,18H,5-13H2,1-4H3.
What are the key properties of N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine has a molecular weight of 315.52 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is sourced from PubChem (CID 106729828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).