N,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine

C18H23NS — CID 20573158

IUPACN,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine
SMILESCC(CCN(C)C)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C18H23NS/c1-15(13-14-19(2)3)16-9-11-18(12-10-16)20-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3
InChIKeyGWLJVRCZZUISHK-UHFFFAOYSA-N
MW285.46 g/mol
LogP4.89
Rot. Bonds6

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

N,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine (PubChem CID 20573158) has the molecular formula C18H23NS and a molecular weight of 285.46 g/mol. Its IUPAC name is N,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine
PubChem CID20573158
Molecular FormulaC18H23NS
Molecular Weight285.46 g/mol
Exact Mass285.16
IUPAC NameN,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine
SMILESCC(CCN(C)C)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C18H23NS/c1-15(13-14-19(2)3)16-9-11-18(12-10-16)20-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3
InChIKeyGWLJVRCZZUISHK-UHFFFAOYSA-N
XLogP4.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.46
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine?
The IUPAC name of N,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine (CID 20573158) is N,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine is CC(CCN(C)C)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine?
The InChIKey is GWLJVRCZZUISHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NS/c1-15(13-14-19(2)3)16-9-11-18(12-10-16)20-17-7-5-4-6-8-17/h4-12,15H,13-14H2,1-3H3.
What are the key properties of N,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine?
N,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine has a molecular weight of 285.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(4-phenylsulfanylphenyl)butan-1-amine is sourced from PubChem (CID 20573158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).