4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline

C23H31N — CID 22420548

IUPAC4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline
SMILESCCc1cccc(C2CCC(CC)(Cc3ccc(N)cc3)CC2)c1
InChIInChI=1S/C23H31N/c1-3-18-6-5-7-21(16-18)20-12-14-23(4-2,15-13-20)17-19-8-10-22(24)11-9-19/h5-11,16,20H,3-4,12-15,17,24H2,1-2H3
InChIKeyOTQUMPYUIGYXCY-UHFFFAOYSA-N
MW321.51 g/mol
LogP6.13
Rot. Bonds5

About 4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline

4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline (PubChem CID 22420548) has the molecular formula C23H31N and a molecular weight of 321.51 g/mol. Its IUPAC name is 4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline.

Molecular Properties

Compound Name4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline
PubChem CID22420548
Molecular FormulaC23H31N
Molecular Weight321.51 g/mol
Exact Mass321.25
IUPAC Name4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline
SMILESCCc1cccc(C2CCC(CC)(Cc3ccc(N)cc3)CC2)c1
InChIInChI=1S/C23H31N/c1-3-18-6-5-7-21(16-18)20-12-14-23(4-2,15-13-20)17-19-8-10-22(24)11-9-19/h5-11,16,20H,3-4,12-15,17,24H2,1-2H3
InChIKeyOTQUMPYUIGYXCY-UHFFFAOYSA-N
XLogP6.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline?
The IUPAC name of 4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline (CID 22420548) is 4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline.
What is the SMILES notation for 4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline?
The canonical SMILES for 4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline is CCc1cccc(C2CCC(CC)(Cc3ccc(N)cc3)CC2)c1.
What is the InChIKey of 4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline?
The InChIKey is OTQUMPYUIGYXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N/c1-3-18-6-5-7-21(16-18)20-12-14-23(4-2,15-13-20)17-19-8-10-22(24)11-9-19/h5-11,16,20H,3-4,12-15,17,24H2,1-2H3.
What are the key properties of 4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline?
4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline has a molecular weight of 321.51 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-ethyl-4-(3-ethylphenyl)cyclohexyl]methyl]aniline is sourced from PubChem (CID 22420548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).