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

C22H26N2S — CID 59066665

IUPACN',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine
SMILESCN(C)CCCNCc1ccccc1Sc1ccc2ccccc2c1
InChIInChI=1S/C22H26N2S/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/h3-6,8-13,16,23H,7,14-15,17H2,1-2H3
InChIKeyGIUMCTCGPHPPTN-UHFFFAOYSA-N
MW350.53 g/mol
LogP5.03
Rot. Bonds8

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

N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine (PubChem CID 59066665) has the molecular formula C22H26N2S and a molecular weight of 350.53 g/mol. Its IUPAC name is N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine
PubChem CID59066665
Molecular FormulaC22H26N2S
Molecular Weight350.53 g/mol
Exact Mass350.18
IUPAC NameN',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine
SMILESCN(C)CCCNCc1ccccc1Sc1ccc2ccccc2c1
InChIInChI=1S/C22H26N2S/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/h3-6,8-13,16,23H,7,14-15,17H2,1-2H3
InChIKeyGIUMCTCGPHPPTN-UHFFFAOYSA-N
XLogP5.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.53
LogP ≤ 55.03
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?
The IUPAC name of N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine (CID 59066665) is N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine is CN(C)CCCNCc1ccccc1Sc1ccc2ccccc2c1.
What is the InChIKey of N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine?
The InChIKey is GIUMCTCGPHPPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2S/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/h3-6,8-13,16,23H,7,14-15,17H2,1-2H3.
What are the key properties of N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine?
N',N'-dimethyl-N-[(2-naphthalen-2-ylsulfanylphenyl)methyl]propane-1,3-diamine has a molecular weight of 350.53 g/mol, XLogP of 5.03, 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 is sourced from PubChem (CID 59066665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).