N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine

C14H24N2S — CID 60686767

IUPACN',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine
SMILESCc1ccc(SCCNCCCN(C)C)cc1
InChIInChI=1S/C14H24N2S/c1-13-5-7-14(8-6-13)17-12-10-15-9-4-11-16(2)3/h5-8,15H,4,9-12H2,1-3H3
InChIKeyMGYWCECHPPYXNP-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.63
Rot. Bonds8

About N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine

N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine (PubChem CID 60686767) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine
PubChem CID60686767
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC NameN',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine
SMILESCc1ccc(SCCNCCCN(C)C)cc1
InChIInChI=1S/C14H24N2S/c1-13-5-7-14(8-6-13)17-12-10-15-9-4-11-16(2)3/h5-8,15H,4,9-12H2,1-3H3
InChIKeyMGYWCECHPPYXNP-UHFFFAOYSA-N
XLogP2.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.63
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-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine (CID 60686767) is N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine is Cc1ccc(SCCNCCCN(C)C)cc1.
What is the InChIKey of N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine?
The InChIKey is MGYWCECHPPYXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-13-5-7-14(8-6-13)17-12-10-15-9-4-11-16(2)3/h5-8,15H,4,9-12H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine?
N',N'-dimethyl-N-[2-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine has a molecular weight of 252.43 g/mol, XLogP of 2.63, 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-(4-methylphenyl)sulfanylethyl]propane-1,3-diamine is sourced from PubChem (CID 60686767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).