N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine

C15H21NOS — CID 165444125

IUPACN,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)(C)N(C)C(C)c1ccc(S(C)=O)cc1
InChIInChI=1S/C15H21NOS/c1-7-15(3,4)16(5)12(2)13-8-10-14(11-9-13)18(6)17/h1,8-12H,2-6H3
InChIKeyWRAYZKMLFKYVLG-UHFFFAOYSA-N
MW263.41 g/mol
LogP2.83
Rot. Bonds4

About N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine

N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine (PubChem CID 165444125) has the molecular formula C15H21NOS and a molecular weight of 263.41 g/mol. Its IUPAC name is N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine.

Molecular Properties

Compound NameN,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine
PubChem CID165444125
Molecular FormulaC15H21NOS
Molecular Weight263.41 g/mol
Exact Mass263.13
IUPAC NameN,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)(C)N(C)C(C)c1ccc(S(C)=O)cc1
InChIInChI=1S/C15H21NOS/c1-7-15(3,4)16(5)12(2)13-8-10-14(11-9-13)18(6)17/h1,8-12H,2-6H3
InChIKeyWRAYZKMLFKYVLG-UHFFFAOYSA-N
XLogP2.83
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.41
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine?
The IUPAC name of N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine (CID 165444125) is N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine.
What is the SMILES notation for N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine?
The canonical SMILES for N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine is C#CC(C)(C)N(C)C(C)c1ccc(S(C)=O)cc1.
What is the InChIKey of N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine?
The InChIKey is WRAYZKMLFKYVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NOS/c1-7-15(3,4)16(5)12(2)13-8-10-14(11-9-13)18(6)17/h1,8-12H,2-6H3.
What are the key properties of N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine?
N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine has a molecular weight of 263.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-dimethyl-N-[1-(4-methylsulfinylphenyl)ethyl]but-3-yn-2-amine is sourced from PubChem (CID 165444125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).