3-tert-butylsulfonyl-N-ethylpropan-1-amine

C9H21NO2S — CID 64645773

IUPAC3-tert-butylsulfonyl-N-ethylpropan-1-amine
SMILESCCNCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H21NO2S/c1-5-10-7-6-8-13(11,12)9(2,3)4/h10H,5-8H2,1-4H3
InChIKeyGPNFQSYCJNCXOK-UHFFFAOYSA-N
MW207.34 g/mol
LogP1.20
Rot. Bonds5

About 3-tert-butylsulfonyl-N-ethylpropan-1-amine

3-tert-butylsulfonyl-N-ethylpropan-1-amine (PubChem CID 64645773) has the molecular formula C9H21NO2S and a molecular weight of 207.34 g/mol. Its IUPAC name is 3-tert-butylsulfonyl-N-ethylpropan-1-amine.

Molecular Properties

Compound Name3-tert-butylsulfonyl-N-ethylpropan-1-amine
PubChem CID64645773
Molecular FormulaC9H21NO2S
Molecular Weight207.34 g/mol
Exact Mass207.13
IUPAC Name3-tert-butylsulfonyl-N-ethylpropan-1-amine
SMILESCCNCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C9H21NO2S/c1-5-10-7-6-8-13(11,12)9(2,3)4/h10H,5-8H2,1-4H3
InChIKeyGPNFQSYCJNCXOK-UHFFFAOYSA-N
XLogP1.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 51.20
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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Related Compounds

N'-(2-tert-butylsulfonylethyl)-N,N'-diethylethane-1,2-diamine
CID 106725718
N-(3-tert-butylsulfonylpropyl)cyclopropanamine
CID 64645174
4-tert-butylsulfonyl-1-(ethylamino)-2-methylbutan-2-ol
CID 106734260
2-[3-(ethylamino)propylsulfonyl]ethanol
CID 19797796
3-(ethylamino)-N-(2-methoxy-2-methylpropyl)propane-1-sulfonamide
CID 106079963
tert-butyl 2-[3-(ethylamino)propylsulfonyl]acetate
CID 116687637
N-(4-tert-butylphenyl)-3-(ethylamino)propane-1-sulfonamide
CID 106057303
1-tert-butylsulfonyl-N-propylheptan-4-amine
CID 106727136
5-tert-butylsulfonylpentan-1-ol
CID 14965524
2-tert-butylsulfonyl-N-[(2-ethylphenyl)methyl]ethanamine
CID 106723822
N,N'-diethylpentane-1,5-diamine
CID 15013244
N-[[2-(2-tert-butylsulfonylethyl)cyclopentyl]methyl]ethanamine
CID 106735488

Frequently Asked Questions

What is the IUPAC name of 3-tert-butylsulfonyl-N-ethylpropan-1-amine?
The IUPAC name of 3-tert-butylsulfonyl-N-ethylpropan-1-amine (CID 64645773) is 3-tert-butylsulfonyl-N-ethylpropan-1-amine.
What is the SMILES notation for 3-tert-butylsulfonyl-N-ethylpropan-1-amine?
The canonical SMILES for 3-tert-butylsulfonyl-N-ethylpropan-1-amine is CCNCCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-tert-butylsulfonyl-N-ethylpropan-1-amine?
The InChIKey is GPNFQSYCJNCXOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO2S/c1-5-10-7-6-8-13(11,12)9(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of 3-tert-butylsulfonyl-N-ethylpropan-1-amine?
3-tert-butylsulfonyl-N-ethylpropan-1-amine has a molecular weight of 207.34 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylsulfonyl-N-ethylpropan-1-amine is sourced from PubChem (CID 64645773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).