N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine

C8H15NO2S — CID 64629603

IUPACN-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine
SMILESCC#CCNC(C)CS(C)(=O)=O
InChIInChI=1S/C8H15NO2S/c1-4-5-6-9-8(2)7-12(3,10)11/h8-9H,6-7H2,1-3H3
InChIKeyGXVYITZKKFUPAB-UHFFFAOYSA-N
MW189.28 g/mol
LogP0.03
Rot. Bonds4

About N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine

N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine (PubChem CID 64629603) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine.

Molecular Properties

Compound NameN-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine
PubChem CID64629603
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC NameN-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine
SMILESCC#CCNC(C)CS(C)(=O)=O
InChIInChI=1S/C8H15NO2S/c1-4-5-6-9-8(2)7-12(3,10)11/h8-9H,6-7H2,1-3H3
InChIKeyGXVYITZKKFUPAB-UHFFFAOYSA-N
XLogP0.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dimethyl-N-(1-methylsulfonylpropan-2-yl)butan-1-amine
CID 64628962
N-(2,2-difluoroethyl)-1-methylsulfonylpropan-2-amine
CID 64629394
N-(1-methylsulfonylpropan-2-yl)hydroxylamine
CID 82686077
N-(1-methylsulfonylpropan-2-yl)heptan-1-amine
CID 64629373
N'-tert-butyl-N-(1-methylsulfonylpropan-2-yl)ethane-1,2-diamine
CID 107445725
1-methylsulfonyl-N-(2-propan-2-yloxyethyl)propan-2-amine
CID 64631820
5-(1-methylsulfonylpropan-2-ylamino)pentan-2-ol
CID 107270412
3-(but-2-ynylamino)butanenitrile
CID 115865734
1-methylsulfonylhex-4-yn-2-ol
CID 115601028
1-[(1-methylsulfonylpropan-2-ylamino)methyl]cycloheptan-1-ol
CID 64643391
N-[2-methyl-1-(1-methylsulfonylpropan-2-ylamino)propan-2-yl]methanesulfonamide
CID 64630784
2,2,4-trimethyl-N-(1-methylsulfonylpropan-2-yl)pentan-1-amine
CID 115901432

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine?
The IUPAC name of N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine (CID 64629603) is N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine.
What is the SMILES notation for N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine?
The canonical SMILES for N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine is CC#CCNC(C)CS(C)(=O)=O.
What is the InChIKey of N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine?
The InChIKey is GXVYITZKKFUPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-4-5-6-9-8(2)7-12(3,10)11/h8-9H,6-7H2,1-3H3.
What are the key properties of N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine?
N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine has a molecular weight of 189.28 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfonylpropan-2-yl)but-2-yn-1-amine is sourced from PubChem (CID 64629603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).