2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine

C11H21NO2S — CID 107757415

IUPAC2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)S(=O)(=O)C(C)C(C)C
InChIInChI=1S/C11H21NO2S/c1-6-7-12-8-10(4)15(13,14)11(5)9(2)3/h1,9-12H,7-8H2,2-5H3
InChIKeyCPKDMSJVJBSSHV-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.06
Rot. Bonds6

About 2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine

2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine (PubChem CID 107757415) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine.

Molecular Properties

Compound Name2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine
PubChem CID107757415
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine
SMILESC#CCNCC(C)S(=O)(=O)C(C)C(C)C
InChIInChI=1S/C11H21NO2S/c1-6-7-12-8-10(4)15(13,14)11(5)9(2)3/h1,9-12H,7-8H2,2-5H3
InChIKeyCPKDMSJVJBSSHV-UHFFFAOYSA-N
XLogP1.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropylsulfonyl)-N-prop-2-ynylpropan-1-amine
CID 106512947
2-(3-methylbutan-2-ylsulfonyl)-N-propan-2-ylpropan-1-amine
CID 107757377
N-(2-methoxyethyl)-2-(3-methylbutan-2-ylsulfonyl)propan-1-amine
CID 107757359
2-methyl-N-[2-(3-methylbutan-2-ylsulfonyl)propyl]propan-2-amine
CID 107757384
2-pentylsulfonyl-N-prop-2-ynylpropan-1-amine
CID 107757199
2,3-dimethyl-N-prop-2-ynylbutan-1-amine
CID 64568255
2-N-(3,3-dimethylbutan-2-yl)-2-N-methyl-1-N-prop-2-ynylpropane-1,2-diamine
CID 62569961
1-(prop-2-ynylamino)butan-2-ol
CID 60885196
3-hydroxy-4-(prop-2-ynylamino)butanoic acid
CID 103230585
1-propan-2-yloxy-3-(prop-2-ynylamino)propan-2-ol
CID 60649306
2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62582874
1-cyclopropyl-2-(prop-2-ynylamino)ethanol
CID 63299078

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine?
The IUPAC name of 2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine (CID 107757415) is 2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine.
What is the SMILES notation for 2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine?
The canonical SMILES for 2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine is C#CCNCC(C)S(=O)(=O)C(C)C(C)C.
What is the InChIKey of 2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine?
The InChIKey is CPKDMSJVJBSSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-6-7-12-8-10(4)15(13,14)11(5)9(2)3/h1,9-12H,7-8H2,2-5H3.
What are the key properties of 2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine?
2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine has a molecular weight of 231.36 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutan-2-ylsulfonyl)-N-prop-2-ynylpropan-1-amine is sourced from PubChem (CID 107757415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).