N',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine

C9H22N2S — CID 170253664

IUPACN',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine
SMILESCC(C)SCNCCCN(C)C
InChIInChI=1S/C9H22N2S/c1-9(2)12-8-10-6-5-7-11(3)4/h9-10H,5-8H2,1-4H3
InChIKeyJXEJGRPXOCRJHT-UHFFFAOYSA-N
MW190.36 g/mol
LogP1.63
Rot. Bonds7

About N',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine

N',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine (PubChem CID 170253664) has the molecular formula C9H22N2S and a molecular weight of 190.36 g/mol. Its IUPAC name is N',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine
PubChem CID170253664
Molecular FormulaC9H22N2S
Molecular Weight190.36 g/mol
Exact Mass190.15
IUPAC NameN',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine
SMILESCC(C)SCNCCCN(C)C
InChIInChI=1S/C9H22N2S/c1-9(2)12-8-10-6-5-7-11(3)4/h9-10H,5-8H2,1-4H3
InChIKeyJXEJGRPXOCRJHT-UHFFFAOYSA-N
XLogP1.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.36
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine (CID 170253664) is N',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine is CC(C)SCNCCCN(C)C.
What is the InChIKey of N',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine?
The InChIKey is JXEJGRPXOCRJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2S/c1-9(2)12-8-10-6-5-7-11(3)4/h9-10H,5-8H2,1-4H3.
What are the key properties of N',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine?
N',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine has a molecular weight of 190.36 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-(propan-2-ylsulfanylmethyl)propane-1,3-diamine is sourced from PubChem (CID 170253664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).