N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane

C24H31FN2S — CID 142135960

IUPACN',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane
SMILESCCF.CN(C)CCCNCc1ccccc1Sc1ccc2ccccc2c1
InChIInChI=1S/C22H26N2S.C2H5F/c1-24(2)15-7-14-23-17-20-10-5-6-11-22(20)25-21-13-12-18-8-3-4-9-19(18)16-21;1-2-3/h3-6,8-13,16,23H,7,14-15,17H2,1-2H3;2H2,1H3
InChIKeyOSRQPDSMTVLZDI-UHFFFAOYSA-N
MW398.59 g/mol
LogP6.01
Rot. Bonds8

About N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane

N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane (PubChem CID 142135960) has the molecular formula C24H31FN2S and a molecular weight of 398.59 g/mol. Its IUPAC name is N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane.

Molecular Properties

Compound NameN',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane
PubChem CID142135960
Molecular FormulaC24H31FN2S
Molecular Weight398.59 g/mol
Exact Mass398.22
IUPAC NameN',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane
SMILESCCF.CN(C)CCCNCc1ccccc1Sc1ccc2ccccc2c1
InChIInChI=1S/C22H26N2S.C2H5F/c1-24(2)15-7-14-23-17-20-10-5-6-11-22(20)25-21-13-12-18-8-3-4-9-19(18)16-21;1-2-3/h3-6,8-13,16,23H,7,14-15,17H2,1-2H3;2H2,1H3
InChIKeyOSRQPDSMTVLZDI-UHFFFAOYSA-N
XLogP6.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.59
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane?
The IUPAC name of N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane (CID 142135960) is N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane.
What is the SMILES notation for N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane?
The canonical SMILES for N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane is CCF.CN(C)CCCNCc1ccccc1Sc1ccc2ccccc2c1.
What is the InChIKey of N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane?
The InChIKey is OSRQPDSMTVLZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2S.C2H5F/c1-24(2)15-7-14-23-17-20-10-5-6-11-22(20)25-21-13-12-18-8-3-4-9-19(18)16-21;1-2-3/h3-6,8-13,16,23H,7,14-15,17H2,1-2H3;2H2,1H3.
What are the key properties of N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane?
N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane has a molecular weight of 398.59 g/mol, XLogP of 6.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine;fluoroethane is sourced from PubChem (CID 142135960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).