1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine

C17H31NO2S — CID 115820654

IUPAC1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H31NO2S/c1-3-18-16(5-4-6-21(2,19)20)17-14-8-12-7-13(10-14)11-15(17)9-12/h12-18H,3-11H2,1-2H3
InChIKeyQTHQBOLYMSMZTF-UHFFFAOYSA-N
MW313.51 g/mol
LogP2.86
Rot. Bonds7

About 1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine

1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine (PubChem CID 115820654) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is 1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine
PubChem CID115820654
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Name1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine
SMILESCCNC(CCCS(C)(=O)=O)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H31NO2S/c1-3-18-16(5-4-6-21(2,19)20)17-14-8-12-7-13(10-14)11-15(17)9-12/h12-18H,3-11H2,1-2H3
InChIKeyQTHQBOLYMSMZTF-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-4-methylsulfonyl-1-(oxan-4-yl)butan-1-amine
CID 65334712
1-(2-adamantyl)-N-ethyl-3-methylbutan-1-amine
CID 115782496
1-(4-butylcyclohexyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820297
1-(6-bicyclo[3.1.0]hexanyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820353
1-(3-bicyclo[3.1.0]hexanyl)-N-methyl-4-methylsulfonylbutan-1-amine
CID 115820245
1-(2-adamantyl)-N-ethyl-2-propan-2-yloxyethanamine
CID 105013248
1-(2-adamantyl)-N-methylhexan-1-amine
CID 115837552
[1-(3-bicyclo[3.1.0]hexanyl)-4-methylsulfonylbutyl]hydrazine
CID 105290867
1-(2-adamantyl)-N-propylhex-5-yn-1-amine
CID 105033843
1-cyclopentyl-N-ethyl-3-methylsulfonylpropan-1-amine
CID 62601414
1-(3-methylcyclopentyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 65415614
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 65351956

Frequently Asked Questions

What is the IUPAC name of 1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The IUPAC name of 1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine (CID 115820654) is 1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The canonical SMILES for 1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine is CCNC(CCCS(C)(=O)=O)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
The InChIKey is QTHQBOLYMSMZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-3-18-16(5-4-6-21(2,19)20)17-14-8-12-7-13(10-14)11-15(17)9-12/h12-18H,3-11H2,1-2H3.
What are the key properties of 1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine?
1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine has a molecular weight of 313.51 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-adamantyl)-N-ethyl-4-methylsulfonylbutan-1-amine is sourced from PubChem (CID 115820654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).