N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine

C21H30N2O — CID 54810109

IUPACN'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
SMILESCCc1cccc(C)c1NCCNc1cccc(OCC(C)C)c1
InChIInChI=1S/C21H30N2O/c1-5-18-9-6-8-17(4)21(18)23-13-12-22-19-10-7-11-20(14-19)24-15-16(2)3/h6-11,14,16,22-23H,5,12-13,15H2,1-4H3
InChIKeyDEYJRPRTCOOLNE-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.12
Rot. Bonds9

About N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine

N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine (PubChem CID 54810109) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
PubChem CID54810109
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
SMILESCCc1cccc(C)c1NCCNc1cccc(OCC(C)C)c1
InChIInChI=1S/C21H30N2O/c1-5-18-9-6-8-17(4)21(18)23-13-12-22-19-10-7-11-20(14-19)24-15-16(2)3/h6-11,14,16,22-23H,5,12-13,15H2,1-4H3
InChIKeyDEYJRPRTCOOLNE-UHFFFAOYSA-N
XLogP5.12
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethyl-6-methylphenyl)-2-[3-(2-methylpropoxy)anilino]acetamide
CID 54823992
N'-butan-2-yl-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine
CID 54808411
N-butyl-3-(2-methylpropoxy)aniline
CID 54800101
N'-(2,6-dimethylphenyl)-N-(3-propoxyphenyl)ethane-1,2-diamine
CID 54810103
N-(2-methoxyethyl)-3-(2-methylpropoxy)aniline
CID 83961358
N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine
CID 54809475
2-ethyl-6-methyl-N-[4-(3-methylphenoxy)butyl]aniline
CID 82096296
3-(2-methylpropoxy)-N-(3-methylsulfanylpropyl)aniline
CID 54864413
N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54810064
2-(3-ethoxyanilino)-N-[3-(2-methylpropoxy)phenyl]acetamide
CID 54826384
2-(2-ethyl-6-methylanilino)-N-(3-propoxyphenyl)acetamide
CID 54819274
N-[3-(2-methylpropoxy)phenyl]ethanesulfonamide
CID 61062339

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine (CID 54810109) is N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine is CCc1cccc(C)c1NCCNc1cccc(OCC(C)C)c1.
What is the InChIKey of N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine?
The InChIKey is DEYJRPRTCOOLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-5-18-9-6-8-17(4)21(18)23-13-12-22-19-10-7-11-20(14-19)24-15-16(2)3/h6-11,14,16,22-23H,5,12-13,15H2,1-4H3.
What are the key properties of N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine?
N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine has a molecular weight of 326.48 g/mol, XLogP of 5.12, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethyl-6-methylphenyl)-N-[3-(2-methylpropoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 54810109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).