N',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride

C13H23ClN2S — CID 12004664

IUPACN',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride
SMILESCSc1ccc(CNCCCN(C)C)cc1.Cl
InChIInChI=1S/C13H22N2S.ClH/c1-15(2)10-4-9-14-11-12-5-7-13(16-3)8-6-12;/h5-8,14H,4,9-11H2,1-3H3;1H
InChIKeyBNMBMEZJIMMVMB-UHFFFAOYSA-N
MW274.86 g/mol
LogP2.87
Rot. Bonds7

About N',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride

N',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride (PubChem CID 12004664) has the molecular formula C13H23ClN2S and a molecular weight of 274.86 g/mol. Its IUPAC name is N',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride.

Molecular Properties

Compound NameN',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride
PubChem CID12004664
Molecular FormulaC13H23ClN2S
Molecular Weight274.86 g/mol
Exact Mass274.13
IUPAC NameN',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride
SMILESCSc1ccc(CNCCCN(C)C)cc1.Cl
InChIInChI=1S/C13H22N2S.ClH/c1-15(2)10-4-9-14-11-12-5-7-13(16-3)8-6-12;/h5-8,14H,4,9-11H2,1-3H3;1H
InChIKeyBNMBMEZJIMMVMB-UHFFFAOYSA-N
XLogP2.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.86
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride?
The IUPAC name of N',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride (CID 12004664) is N',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride.
What is the SMILES notation for N',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride?
The canonical SMILES for N',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride is CSc1ccc(CNCCCN(C)C)cc1.Cl.
What is the InChIKey of N',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride?
The InChIKey is BNMBMEZJIMMVMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2S.ClH/c1-15(2)10-4-9-14-11-12-5-7-13(16-3)8-6-12;/h5-8,14H,4,9-11H2,1-3H3;1H.
What are the key properties of N',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride?
N',N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride has a molecular weight of 274.86 g/mol, XLogP of 2.87, 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-[(4-methylsulfanylphenyl)methyl]propane-1,3-diamine;hydrochloride is sourced from PubChem (CID 12004664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).