N-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine

C14H24N2S — CID 114236533

IUPACN-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine
SMILESCSCCCN(C)C(CN)c1cccc(C)c1
InChIInChI=1S/C14H24N2S/c1-12-6-4-7-13(10-12)14(11-15)16(2)8-5-9-17-3/h4,6-7,10,14H,5,8-9,11,15H2,1-3H3
InChIKeyMYVXHXHQPQHJLG-UHFFFAOYSA-N
MW252.43 g/mol
LogP2.68
Rot. Bonds7

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

N-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine (PubChem CID 114236533) has the molecular formula C14H24N2S and a molecular weight of 252.43 g/mol. Its IUPAC name is N-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine
PubChem CID114236533
Molecular FormulaC14H24N2S
Molecular Weight252.43 g/mol
Exact Mass252.17
IUPAC NameN-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine
SMILESCSCCCN(C)C(CN)c1cccc(C)c1
InChIInChI=1S/C14H24N2S/c1-12-6-4-7-13(10-12)14(11-15)16(2)8-5-9-17-3/h4,6-7,10,14H,5,8-9,11,15H2,1-3H3
InChIKeyMYVXHXHQPQHJLG-UHFFFAOYSA-N
XLogP2.68
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.43
LogP ≤ 52.68
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

1-(3-bromophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657494
N-methyl-N-(2-methylsulfanylethyl)-1-phenylethane-1,2-diamine
CID 112657406
1-[[2-amino-1-(3-methylphenyl)ethyl]-methylamino]-2-methylpropan-2-ol
CID 79384268
1-(3-cyclopropylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658329
N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 114236746
1-(3-bromo-4-methylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 105405164
N-(cyclobutylmethyl)-N-methyl-1-(3-methylphenyl)ethane-1,2-diamine
CID 55210490
N-butan-2-yl-N-methyl-1-(3-methylphenyl)ethane-1,2-diamine
CID 43272724
1-N-methyl-1-(3-methylphenyl)-1-N-(2-methylsulfanylethyl)butane-1,2-diamine
CID 112657487
1-(3-methylphenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269372
N-methyl-N-(2-methylphenyl)-1-(3-methylphenyl)ethane-1,2-diamine
CID 62003718
1-(4-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657342

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine?
The IUPAC name of N-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine (CID 114236533) is N-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine.
What is the SMILES notation for N-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine?
The canonical SMILES for N-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine is CSCCCN(C)C(CN)c1cccc(C)c1.
What is the InChIKey of N-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine?
The InChIKey is MYVXHXHQPQHJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2S/c1-12-6-4-7-13(10-12)14(11-15)16(2)8-5-9-17-3/h4,6-7,10,14H,5,8-9,11,15H2,1-3H3.
What are the key properties of N-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine?
N-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine has a molecular weight of 252.43 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine is sourced from PubChem (CID 114236533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).