N-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine

C21H21NS — CID 14977307

IUPACN-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine
SMILESc1ccc(CN(CSc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C21H21NS/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-23-21-14-8-3-9-15-21/h1-15H,16-18H2
InChIKeyKCWVLNPUDFNSHE-UHFFFAOYSA-N
MW319.47 g/mol
LogP5.44
Rot. Bonds7

About N-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine

N-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine (PubChem CID 14977307) has the molecular formula C21H21NS and a molecular weight of 319.47 g/mol. Its IUPAC name is N-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine.

Molecular Properties

Compound NameN-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine
PubChem CID14977307
Molecular FormulaC21H21NS
Molecular Weight319.47 g/mol
Exact Mass319.14
IUPAC NameN-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine
SMILESc1ccc(CN(CSc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C21H21NS/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-23-21-14-8-3-9-15-21/h1-15H,16-18H2
InChIKeyKCWVLNPUDFNSHE-UHFFFAOYSA-N
XLogP5.44
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.47
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine?
The IUPAC name of N-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine (CID 14977307) is N-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine.
What is the SMILES notation for N-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine?
The canonical SMILES for N-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine is c1ccc(CN(CSc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of N-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine?
The InChIKey is KCWVLNPUDFNSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NS/c1-4-10-19(11-5-1)16-22(17-20-12-6-2-7-13-20)18-23-21-14-8-3-9-15-21/h1-15H,16-18H2.
What are the key properties of N-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine?
N-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine has a molecular weight of 319.47 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-phenyl-N-(phenylsulfanylmethyl)methanamine is sourced from PubChem (CID 14977307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).