N,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine

C19H25NS — CID 20573275

IUPACN,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine
SMILESCC(CN(C)C)C(C)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C19H25NS/c1-15(14-20(3)4)16(2)17-10-12-19(13-11-17)21-18-8-6-5-7-9-18/h5-13,15-16H,14H2,1-4H3
InChIKeyVAYPOUMEPOWPHQ-UHFFFAOYSA-N
MW299.48 g/mol
LogP5.14
Rot. Bonds6

About N,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine

N,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine (PubChem CID 20573275) has the molecular formula C19H25NS and a molecular weight of 299.48 g/mol. Its IUPAC name is N,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine.

Molecular Properties

Compound NameN,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine
PubChem CID20573275
Molecular FormulaC19H25NS
Molecular Weight299.48 g/mol
Exact Mass299.17
IUPAC NameN,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine
SMILESCC(CN(C)C)C(C)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C19H25NS/c1-15(14-20(3)4)16(2)17-10-12-19(13-11-17)21-18-8-6-5-7-9-18/h5-13,15-16H,14H2,1-4H3
InChIKeyVAYPOUMEPOWPHQ-UHFFFAOYSA-N
XLogP5.14
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine?
The IUPAC name of N,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine (CID 20573275) is N,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine.
What is the SMILES notation for N,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine?
The canonical SMILES for N,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine is CC(CN(C)C)C(C)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of N,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine?
The InChIKey is VAYPOUMEPOWPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NS/c1-15(14-20(3)4)16(2)17-10-12-19(13-11-17)21-18-8-6-5-7-9-18/h5-13,15-16H,14H2,1-4H3.
What are the key properties of N,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine?
N,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine has a molecular weight of 299.48 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine is sourced from PubChem (CID 20573275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).