1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine

C14H24N2S — CID 114237563

IUPAC1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine
SMILESCSCCCN(C)CC(N)Cc1ccccc1
InChIInChI=1S/C14H24N2S/c1-16(9-6-10-17-2)12-14(15)11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12,15H2,1-2H3
InChIKeyVFYFBHIGAOLYIW-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.24
Rot. Bonds8

About 1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine

1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine (PubChem CID 114237563) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is 1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine.

Molecular Properties

Compound Name1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine
PubChem CID114237563
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC Name1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine
SMILESCSCCCN(C)CC(N)Cc1ccccc1
InChIInChI=1S/C14H24N2S/c1-16(9-6-10-17-2)12-14(15)11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12,15H2,1-2H3
InChIKeyVFYFBHIGAOLYIW-UHFFFAOYSA-N
XLogP2.24
TPSA29.26 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 ≤ 52.24
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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Related Compounds

2-N-Ethylamino-1-(4-methylthiophenyl)propane
CID 21978439
2-Phenylthiomorpholine
CID 5004199
N-methyl-1-[4-(methylsulfanyl)phenyl]propan-2-amine
CID 46882957
(2-Amino-1-phenylethyl)dimethylamine
CID 241652
2-N-Allylamino-1-(4-methylthiophenyl)propan
CID 44613067
2-N-Methylamino-1-(4-ethylthiophenyl)propane
CID 44613451
2-N-Ethylamino-1-(4-ethylthiophenyl)propane
CID 44613452
2-N-Methylamino-1-(4-methylthiophenyl)butane
CID 44613575
2-N-Ethylamino-1-(4-methylthiophenyl)butane
CID 44613576
2-N-(n-Propyl)amino-1-(4-methylthiophenyl)butane
CID 44613577
2-N-Cyclopropylamino-1-(4-methylthiophenyl)butane
CID 44613579
trans-1-(3-Phenylpropyl)-2,5-dimethylpiperazine
CID 44361659

Frequently Asked Questions

What is the IUPAC name of 1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine?
The IUPAC name of 1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine (CID 114237563) is 1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine.
What is the SMILES notation for 1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine?
The canonical SMILES for 1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine is CSCCCN(C)CC(N)Cc1ccccc1.
What is the InChIKey of 1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine?
The InChIKey is VFYFBHIGAOLYIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-16(9-6-10-17-2)12-14(15)11-13-7-4-3-5-8-13/h3-5,7-8,14H,6,9-12,15H2,1-2H3.
What are the key properties of 1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine?
1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine has a molecular weight of 252.43 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N-(3-methylsulfanylpropyl)-3-phenylpropane-1,2-diamine is sourced from PubChem (CID 114237563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).