3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine

C11H25NO2S — CID 107757850

IUPAC3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)CCS(=O)(=O)CCCNC(C)C
InChIInChI=1S/C11H25NO2S/c1-10(2)6-9-15(13,14)8-5-7-12-11(3)4/h10-12H,5-9H2,1-4H3
InChIKeyLFVQVVRWWOELSJ-UHFFFAOYSA-N
MW235.39 g/mol
LogP1.84
Rot. Bonds8

About 3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine

3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine (PubChem CID 107757850) has the molecular formula C11H25NO2S and a molecular weight of 235.39 g/mol. Its IUPAC name is 3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine
PubChem CID107757850
Molecular FormulaC11H25NO2S
Molecular Weight235.39 g/mol
Exact Mass235.16
IUPAC Name3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine
SMILESCC(C)CCS(=O)(=O)CCCNC(C)C
InChIInChI=1S/C11H25NO2S/c1-10(2)6-9-15(13,14)8-5-7-12-11(3)4/h10-12H,5-9H2,1-4H3
InChIKeyLFVQVVRWWOELSJ-UHFFFAOYSA-N
XLogP1.84
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.39
LogP ≤ 51.84
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

3-(3-methylbutylsulfonyl)propan-1-amine
CID 59317374
5-(3-methylbutylsulfonyl)pentan-1-amine
CID 107767380
N-[2-(2-methylpropylsulfonyl)ethyl]propan-2-amine
CID 64645030
N-(4-methylpentan-2-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54972724
3-(propan-2-ylamino)propane-1-sulfonic acid;bis(tetramethylazanium)
CID 88549743
3-(propan-2-ylamino)propane-1-sulfonic acid;tetramethylazanium
CID 88549181
N-(3-ethylsulfonylpropyl)pentan-2-amine
CID 65093932
N,N-diethyl-2-[3-(propan-2-ylamino)propylsulfonyl]acetamide
CID 114232617
6-methylsulfonyl-N-propan-2-ylhexan-1-amine
CID 64505621
3-(propan-2-ylamino)propane-1-sulfonate;tetrabutylphosphanium
CID 88549640
2-N-(3-ethylsulfonylpropyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 65093049
13-methyl-N-propan-2-yltetradecan-1-amine;molecular hydrogen
CID 176932946

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine (CID 107757850) is 3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine is CC(C)CCS(=O)(=O)CCCNC(C)C.
What is the InChIKey of 3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine?
The InChIKey is LFVQVVRWWOELSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25NO2S/c1-10(2)6-9-15(13,14)8-5-7-12-11(3)4/h10-12H,5-9H2,1-4H3.
What are the key properties of 3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine?
3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine has a molecular weight of 235.39 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutylsulfonyl)-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 107757850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).