N-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine

C17H31NO2S — CID 65093829

IUPACN-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine
SMILESCCS(=O)(=O)CCCNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31NO2S/c1-3-21(19,20)6-4-5-18-13(2)17-10-14-7-15(11-17)9-16(8-14)12-17/h13-16,18H,3-12H2,1-2H3
InChIKeySJFQSXVNKITUDF-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.01
Rot. Bonds7

About N-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine

N-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine (PubChem CID 65093829) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine
PubChem CID65093829
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC NameN-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine
SMILESCCS(=O)(=O)CCCNC(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H31NO2S/c1-3-21(19,20)6-4-5-18-13(2)17-10-14-7-15(11-17)9-16(8-14)12-17/h13-16,18H,3-12H2,1-2H3
InChIKeySJFQSXVNKITUDF-UHFFFAOYSA-N
XLogP3.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
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-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine (CID 65093829) is N-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine is CCS(=O)(=O)CCCNC(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine?
The InChIKey is SJFQSXVNKITUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-3-21(19,20)6-4-5-18-13(2)17-10-14-7-15(11-17)9-16(8-14)12-17/h13-16,18H,3-12H2,1-2H3.
What are the key properties of N-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine?
N-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine has a molecular weight of 313.51 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-3-ethylsulfonylpropan-1-amine is sourced from PubChem (CID 65093829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).