N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

C16H31NO2S — CID 65096862

IUPACN-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(CCCS(=O)(=O)CC)CC2CCC1C2
InChIInChI=1S/C16H31NO2S/c1-3-9-17-13-16(8-5-10-20(18,19)4-2)12-14-6-7-15(16)11-14/h14-15,17H,3-13H2,1-2H3
InChIKeyNTVRTUPRRDWXHP-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.01
Rot. Bonds9

About N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (PubChem CID 65096862) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
PubChem CID65096862
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC NameN-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(CCCS(=O)(=O)CC)CC2CCC1C2
InChIInChI=1S/C16H31NO2S/c1-3-9-17-13-16(8-5-10-20(18,19)4-2)12-14-6-7-15(16)11-14/h14-15,17H,3-13H2,1-2H3
InChIKeyNTVRTUPRRDWXHP-UHFFFAOYSA-N
XLogP3.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.01
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-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (CID 65096862) is N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is CCCNCC1(CCCS(=O)(=O)CC)CC2CCC1C2.
What is the InChIKey of N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The InChIKey is NTVRTUPRRDWXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-3-9-17-13-16(8-5-10-20(18,19)4-2)12-14-6-7-15(16)11-14/h14-15,17H,3-13H2,1-2H3.
What are the key properties of N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine has a molecular weight of 301.50 g/mol, XLogP of 3.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is sourced from PubChem (CID 65096862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).