bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate

C32H42N4O — CID 174861024

IUPACbis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate
SMILESCCc1cc(-c2ccc(N)c(CC)c2)ccc1N.CCc1cc(-c2ccc(N)c(CC)c2)ccc1N.O
InChIInChI=1S/2C16H20N2.H2O/c2*1-3-11-9-13(5-7-15(11)17)14-6-8-16(18)12(4-2)10-14;/h2*5-10H,3-4,17-18H2,1-2H3;1H2
InChIKeyPAQOCOPWDYATCF-UHFFFAOYSA-N
MW498.72 g/mol
LogP6.46
Rot. Bonds6

About bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate

bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate (PubChem CID 174861024) has the molecular formula C32H42N4O and a molecular weight of 498.72 g/mol. Its IUPAC name is bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate.

Molecular Properties

Compound Namebis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate
PubChem CID174861024
Molecular FormulaC32H42N4O
Molecular Weight498.72 g/mol
Exact Mass498.34
IUPAC Namebis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate
SMILESCCc1cc(-c2ccc(N)c(CC)c2)ccc1N.CCc1cc(-c2ccc(N)c(CC)c2)ccc1N.O
InChIInChI=1S/2C16H20N2.H2O/c2*1-3-11-9-13(5-7-15(11)17)14-6-8-16(18)12(4-2)10-14;/h2*5-10H,3-4,17-18H2,1-2H3;1H2
InChIKeyPAQOCOPWDYATCF-UHFFFAOYSA-N
XLogP6.46
TPSA135.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.72
LogP ≤ 56.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethylphenyl)-2-ethylaniline
CID 81287148
4-(3,5-difluorophenyl)-2-ethylaniline
CID 81287141
2-ethyl-4-[4-(trifluoromethyl)phenyl]aniline
CID 81288373
5-(4-amino-3-ethylphenyl)-2-methylbenzonitrile
CID 112751669
2-ethyl-4-(1-methylpyrazol-4-yl)aniline
CID 81288941
2-ethyl-4-(2,4,5-trifluorophenyl)aniline
CID 115503112
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-ethylaniline
CID 81289628
2-ethyl-4-(5-methylthiophen-2-yl)aniline
CID 67522435
4-(2,3-dihydro-1-benzofuran-5-yl)-2-ethylaniline
CID 81287575
2-ethyl-4-(1,2-thiazol-3-yl)aniline
CID 130624538
2-ethyl-4-(1-methylpyrazol-3-yl)aniline
CID 103131564
4-(3-cyclobutylphenyl)-2-ethylaniline
CID 114605165

Frequently Asked Questions

What is the IUPAC name of bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate?
The IUPAC name of bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate (CID 174861024) is bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate.
What is the SMILES notation for bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate?
The canonical SMILES for bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate is CCc1cc(-c2ccc(N)c(CC)c2)ccc1N.CCc1cc(-c2ccc(N)c(CC)c2)ccc1N.O.
What is the InChIKey of bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate?
The InChIKey is PAQOCOPWDYATCF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H20N2.H2O/c2*1-3-11-9-13(5-7-15(11)17)14-6-8-16(18)12(4-2)10-14;/h2*5-10H,3-4,17-18H2,1-2H3;1H2.
What are the key properties of bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate?
bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate has a molecular weight of 498.72 g/mol, XLogP of 6.46, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(4-amino-3-ethylphenyl)-2-ethylaniline);hydrate is sourced from PubChem (CID 174861024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).