N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine

C20H27NS — CID 20573085

IUPACN,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine
SMILESCC(CCCCN(C)C)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H27NS/c1-17(9-7-8-16-21(2)3)18-12-14-20(15-13-18)22-19-10-5-4-6-11-19/h4-6,10-15,17H,7-9,16H2,1-3H3
InChIKeyQMJZFJUMXOXBGJ-UHFFFAOYSA-N
MW313.51 g/mol
LogP5.67
Rot. Bonds8

About N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine

N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine (PubChem CID 20573085) has the molecular formula C20H27NS and a molecular weight of 313.51 g/mol. Its IUPAC name is N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine
PubChem CID20573085
Molecular FormulaC20H27NS
Molecular Weight313.51 g/mol
Exact Mass313.19
IUPAC NameN,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine
SMILESCC(CCCCN(C)C)c1ccc(Sc2ccccc2)cc1
InChIInChI=1S/C20H27NS/c1-17(9-7-8-16-21(2)3)18-12-14-20(15-13-18)22-19-10-5-4-6-11-19/h4-6,10-15,17H,7-9,16H2,1-3H3
InChIKeyQMJZFJUMXOXBGJ-UHFFFAOYSA-N
XLogP5.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.51
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine?
The IUPAC name of N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine (CID 20573085) is N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine.
What is the SMILES notation for N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine?
The canonical SMILES for N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine is CC(CCCCN(C)C)c1ccc(Sc2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine?
The InChIKey is QMJZFJUMXOXBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NS/c1-17(9-7-8-16-21(2)3)18-12-14-20(15-13-18)22-19-10-5-4-6-11-19/h4-6,10-15,17H,7-9,16H2,1-3H3.
What are the key properties of N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine?
N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine has a molecular weight of 313.51 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-(4-phenylsulfanylphenyl)hexan-1-amine is sourced from PubChem (CID 20573085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).