N,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine

C20H21NS — CID 175319076

IUPACN,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine
SMILESCN(C)c1cccc2c(SCCc3ccccc3)cccc12
InChIInChI=1S/C20H21NS/c1-21(2)19-12-6-11-18-17(19)10-7-13-20(18)22-15-14-16-8-4-3-5-9-16/h3-13H,14-15H2,1-2H3
InChIKeyBLLDYXAOSCKYMC-UHFFFAOYSA-N
MW307.46 g/mol
LogP5.24
Rot. Bonds5

About N,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine

N,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine (PubChem CID 175319076) has the molecular formula C20H21NS and a molecular weight of 307.46 g/mol. Its IUPAC name is N,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine
PubChem CID175319076
Molecular FormulaC20H21NS
Molecular Weight307.46 g/mol
Exact Mass307.14
IUPAC NameN,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine
SMILESCN(C)c1cccc2c(SCCc3ccccc3)cccc12
InChIInChI=1S/C20H21NS/c1-21(2)19-12-6-11-18-17(19)10-7-13-20(18)22-15-14-16-8-4-3-5-9-16/h3-13H,14-15H2,1-2H3
InChIKeyBLLDYXAOSCKYMC-UHFFFAOYSA-N
XLogP5.24
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.46
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine?
The IUPAC name of N,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine (CID 175319076) is N,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine.
What is the SMILES notation for N,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine?
The canonical SMILES for N,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine is CN(C)c1cccc2c(SCCc3ccccc3)cccc12.
What is the InChIKey of N,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine?
The InChIKey is BLLDYXAOSCKYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NS/c1-21(2)19-12-6-11-18-17(19)10-7-13-20(18)22-15-14-16-8-4-3-5-9-16/h3-13H,14-15H2,1-2H3.
What are the key properties of N,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine?
N,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine has a molecular weight of 307.46 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-(2-phenylethylsulfanyl)naphthalen-1-amine is sourced from PubChem (CID 175319076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).