N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine

C20H28N2OS — CID 114236746

IUPACN-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine
SMILESCSCCCN(C)C(CN)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H28N2OS/c1-22(13-6-14-24-2)20(15-21)18-9-11-19(12-10-18)23-16-17-7-4-3-5-8-17/h3-5,7-12,20H,6,13-16,21H2,1-2H3
InChIKeyMDZWHOMXTJPJLX-UHFFFAOYSA-N
MW344.52 g/mol
LogP3.95
Rot. Bonds10

About N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine

N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine (PubChem CID 114236746) has the molecular formula C20H28N2OS and a molecular weight of 344.52 g/mol. Its IUPAC name is N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine
PubChem CID114236746
Molecular FormulaC20H28N2OS
Molecular Weight344.52 g/mol
Exact Mass344.19
IUPAC NameN-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine
SMILESCSCCCN(C)C(CN)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C20H28N2OS/c1-22(13-6-14-24-2)20(15-21)18-9-11-19(12-10-18)23-16-17-7-4-3-5-8-17/h3-5,7-12,20H,6,13-16,21H2,1-2H3
InChIKeyMDZWHOMXTJPJLX-UHFFFAOYSA-N
XLogP3.95
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-(2-methylsulfanylethyl)-1-phenylethane-1,2-diamine
CID 112657406
1-(4-ethoxyphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658133
N-methyl-1-(3-methylphenyl)-N-(3-methylsulfanylpropyl)ethane-1,2-diamine
CID 114236533
1-(4-fluorophenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112657342
1-(6-methoxynaphthalen-2-yl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 115985624
N'-[2-amino-1-(4-propan-2-yloxyphenyl)ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63695333
1-(4-phenylmethoxyphenyl)-N-propan-2-ylethane-1,2-diamine
CID 62066972
1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
1-(4-cyclopropylphenyl)-N-methyl-N-(2-methylsulfanylethyl)ethane-1,2-diamine
CID 112658234
[3-hydroxy-1-(4-phenylmethoxyphenyl)propyl]-methylcarbamic acid
CID 148920800
1-(4-phenylmethoxyphenyl)ethanethiol
CID 43124131
(1S)-2,2-dimethyl-1-(4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171243441

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine (CID 114236746) is N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine is CSCCCN(C)C(CN)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine?
The InChIKey is MDZWHOMXTJPJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2OS/c1-22(13-6-14-24-2)20(15-21)18-9-11-19(12-10-18)23-16-17-7-4-3-5-8-17/h3-5,7-12,20H,6,13-16,21H2,1-2H3.
What are the key properties of N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine?
N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine has a molecular weight of 344.52 g/mol, XLogP of 3.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(3-methylsulfanylpropyl)-1-(4-phenylmethoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 114236746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).