N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine

C14H21NS — CID 68581811

IUPACN,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine
SMILESCCC(=CSCCN(C)C)c1ccccc1
InChIInChI=1S/C14H21NS/c1-4-13(12-16-11-10-15(2)3)14-8-6-5-7-9-14/h5-9,12H,4,10-11H2,1-3H3
InChIKeyZHOIEBWQBGLOSE-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.73
Rot. Bonds6

About N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine

N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine (PubChem CID 68581811) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine
PubChem CID68581811
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine
SMILESCCC(=CSCCN(C)C)c1ccccc1
InChIInChI=1S/C14H21NS/c1-4-13(12-16-11-10-15(2)3)14-8-6-5-7-9-14/h5-9,12H,4,10-11H2,1-3H3
InChIKeyZHOIEBWQBGLOSE-UHFFFAOYSA-N
XLogP3.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-1-methylsulfanylbut-1-en-2-yl]benzene
CID 134933163
2-[2-(dimethylamino)ethylsulfanyl]-1-phenylethanone
CID 59233390
(Z)-2-phenylbut-1-en-1-amine
CID 142213019
1-fluorobut-1-en-2-ylbenzene
CID 67823152
(E)-N-methoxy-N-methyl-3-phenylpent-2-enamide
CID 135086786
(E)-N,N-dimethyl-2-phenylbut-2-en-1-amine
CID 13167145
(E)-4-ethylsulfanyl-3-phenylbut-3-enenitrile
CID 13330146
(Z)-3-phenylpent-2-en-1-amine
CID 63968007
2-[(Z)-2-phenylbut-1-enyl]phenol
CID 11031503
5-(dimethylamino)-1,1-diphenylpent-1-en-3-one;hydrochloride
CID 117066949
5-methylhepta-3,5-dien-3-ylbenzene
CID 123274191
[(Z)-1-deuterio-1-phenylbut-1-en-2-yl]benzene
CID 102446167

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine?
The IUPAC name of N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine (CID 68581811) is N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine.
What is the SMILES notation for N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine?
The canonical SMILES for N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine is CCC(=CSCCN(C)C)c1ccccc1.
What is the InChIKey of N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine?
The InChIKey is ZHOIEBWQBGLOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-4-13(12-16-11-10-15(2)3)14-8-6-5-7-9-14/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine?
N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine has a molecular weight of 235.40 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-(2-phenylbut-1-enylsulfanyl)ethanamine is sourced from PubChem (CID 68581811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).