1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride

C13H23ClN2S — CID 120849397

IUPAC1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride
SMILESCSc1ccccc1CN(C)CC(C)(C)N.Cl
InChIInChI=1S/C13H22N2S.ClH/c1-13(2,14)10-15(3)9-11-7-5-6-8-12(11)16-4;/h5-8H,9-10,14H2,1-4H3;1H
InChIKeyGZHNRXYJTXYNCF-UHFFFAOYSA-N
MW274.86 g/mol
LogP3.00
Rot. Bonds5

About 1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride

1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride (PubChem CID 120849397) has the molecular formula C13H23ClN2S and a molecular weight of 274.86 g/mol. Its IUPAC name is 1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride
PubChem CID120849397
Molecular FormulaC13H23ClN2S
Molecular Weight274.86 g/mol
Exact Mass274.13
IUPAC Name1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride
SMILESCSc1ccccc1CN(C)CC(C)(C)N.Cl
InChIInChI=1S/C13H22N2S.ClH/c1-13(2,14)10-15(3)9-11-7-5-6-8-12(11)16-4;/h5-8H,9-10,14H2,1-4H3;1H
InChIKeyGZHNRXYJTXYNCF-UHFFFAOYSA-N
XLogP3.00
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.86
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride?
The IUPAC name of 1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride (CID 120849397) is 1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride.
What is the SMILES notation for 1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride?
The canonical SMILES for 1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride is CSc1ccccc1CN(C)CC(C)(C)N.Cl.
What is the InChIKey of 1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride?
The InChIKey is GZHNRXYJTXYNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S.ClH/c1-13(2,14)10-15(3)9-11-7-5-6-8-12(11)16-4;/h5-8H,9-10,14H2,1-4H3;1H.
What are the key properties of 1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride?
1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride has a molecular weight of 274.86 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,2-dimethyl-1-N-[(2-methylsulfanylphenyl)methyl]propane-1,2-diamine;hydrochloride is sourced from PubChem (CID 120849397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).