N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine

C13H22N2OS — CID 113405500

IUPACN-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
SMILESCOCCNCCNCc1ccc(SC)cc1
InChIInChI=1S/C13H22N2OS/c1-16-10-9-14-7-8-15-11-12-3-5-13(17-2)6-4-12/h3-6,14-15H,7-11H2,1-2H3
InChIKeyKEXBZYAONWFQBV-UHFFFAOYSA-N
MW254.40 g/mol
LogP1.73
Rot. Bonds9

About N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine

N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine (PubChem CID 113405500) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
PubChem CID113405500
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC NameN-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine
SMILESCOCCNCCNCc1ccc(SC)cc1
InChIInChI=1S/C13H22N2OS/c1-16-10-9-14-7-8-15-11-12-3-5-13(17-2)6-4-12/h3-6,14-15H,7-11H2,1-2H3
InChIKeyKEXBZYAONWFQBV-UHFFFAOYSA-N
XLogP1.73
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[[4-(2-methylpropylsulfanyl)phenyl]methyl]ethanamine
CID 63807612
4-[(2-methoxyethylamino)methyl]aniline
CID 22569430
N-(2-methoxyethyl)-N'-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54810062
2-methoxy-N-[[4-(3-methylbut-3-enylsulfanyl)phenyl]methyl]ethanamine
CID 114476934
N-[[4-(2-chlorophenyl)sulfanylphenyl]methyl]-2-methoxyethanamine
CID 63806826
N-[[4-(cyclopentylmethylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 63814246
N'-[(3-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107998990
N-benzyl-2-methoxyethanamine;fluoromethane
CID 176962791
(2S)-1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 781285
N-[[4-(difluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 115523365
2-methoxy-N-[[4-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 55146437
1-methoxy-N-[(4-methylsulfanylphenyl)methyl]propan-2-amine
CID 3126332

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine?
The IUPAC name of N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine (CID 113405500) is N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine.
What is the SMILES notation for N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine?
The canonical SMILES for N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine is COCCNCCNCc1ccc(SC)cc1.
What is the InChIKey of N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine?
The InChIKey is KEXBZYAONWFQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-16-10-9-14-7-8-15-11-12-3-5-13(17-2)6-4-12/h3-6,14-15H,7-11H2,1-2H3.
What are the key properties of N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine?
N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine has a molecular weight of 254.40 g/mol, XLogP of 1.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N'-[(4-methylsulfanylphenyl)methyl]ethane-1,2-diamine is sourced from PubChem (CID 113405500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).