3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine

C13H22N2OS — CID 113478575

IUPAC3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine
SMILESCCOc1cccc(NCC(C)(C)SC)c1N
InChIInChI=1S/C13H22N2OS/c1-5-16-11-8-6-7-10(12(11)14)15-9-13(2,3)17-4/h6-8,15H,5,9,14H2,1-4H3
InChIKeyYDEFXTUHQBDUJV-UHFFFAOYSA-N
MW254.40 g/mol
LogP3.22
Rot. Bonds6

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

3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine (PubChem CID 113478575) has the molecular formula C13H22N2OS and a molecular weight of 254.40 g/mol. Its IUPAC name is 3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine
PubChem CID113478575
Molecular FormulaC13H22N2OS
Molecular Weight254.40 g/mol
Exact Mass254.15
IUPAC Name3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine
SMILESCCOc1cccc(NCC(C)(C)SC)c1N
InChIInChI=1S/C13H22N2OS/c1-5-16-11-8-6-7-10(12(11)14)15-9-13(2,3)17-4/h6-8,15H,5,9,14H2,1-4H3
InChIKeyYDEFXTUHQBDUJV-UHFFFAOYSA-N
XLogP3.22
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-3-ethoxyanilino)ethylurea
CID 113392780
methyl 3-(2-amino-3-ethoxyanilino)propanoate
CID 113392554
3-ethoxy-1-N-[(1-propylcyclopropyl)methyl]benzene-1,2-diamine
CID 114099220
4-[(2-amino-3-ethoxyanilino)methyl]cyclohexan-1-ol
CID 106120202
3-ethoxy-1-N-[2-(1-methylpyrazol-3-yl)ethyl]benzene-1,2-diamine
CID 106104073
3-(2-amino-3-propoxyanilino)-2,2-dimethylpropanamide
CID 106275179
3-ethoxy-1-N-(1H-imidazol-2-ylmethyl)benzene-1,2-diamine
CID 113392707
3-ethoxy-1-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
CID 114127048
3-ethoxy-1-N-[(3-methyl-4-pyridinyl)methyl]benzene-1,2-diamine
CID 114698392
3-ethoxy-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
CID 113392589
1-N-[2-(dimethylamino)phenyl]-3-ethoxybenzene-1,2-diamine
CID 106759471
(2-amino-3-ethoxyphenyl)boronic acid
CID 68788606

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine?
The IUPAC name of 3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine (CID 113478575) is 3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine.
What is the SMILES notation for 3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine?
The canonical SMILES for 3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine is CCOc1cccc(NCC(C)(C)SC)c1N.
What is the InChIKey of 3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine?
The InChIKey is YDEFXTUHQBDUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2OS/c1-5-16-11-8-6-7-10(12(11)14)15-9-13(2,3)17-4/h6-8,15H,5,9,14H2,1-4H3.
What are the key properties of 3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine?
3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine has a molecular weight of 254.40 g/mol, XLogP of 3.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-N-(2-methyl-2-methylsulfanylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 113478575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).