4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline

C31H40N2 — CID 157414016

IUPAC4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
SMILESC.C.CCc1ccc(N)cc1.Cc1ccc(Cc2ccc(Cc3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C21H21N.C8H11N.2CH4/c1-16-2-4-17(5-3-16)14-18-6-8-19(9-7-18)15-20-10-12-21(22)13-11-20;1-2-7-3-5-8(9)6-4-7;;/h2-13H,14-15,22H2,1H3;3-6H,2,9H2,1H3;2*1H4
InChIKeyBOPWSYRYGNBBPZ-UHFFFAOYSA-N
MW440.68 g/mol
LogP7.86
Rot. Bonds5

About 4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline

4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline (PubChem CID 157414016) has the molecular formula C31H40N2 and a molecular weight of 440.68 g/mol. Its IUPAC name is 4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline.

Molecular Properties

Compound Name4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
PubChem CID157414016
Molecular FormulaC31H40N2
Molecular Weight440.68 g/mol
Exact Mass440.32
IUPAC Name4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline
SMILESC.C.CCc1ccc(N)cc1.Cc1ccc(Cc2ccc(Cc3ccc(N)cc3)cc2)cc1
InChIInChI=1S/C21H21N.C8H11N.2CH4/c1-16-2-4-17(5-3-16)14-18-6-8-19(9-7-18)15-20-10-12-21(22)13-11-20;1-2-7-3-5-8(9)6-4-7;;/h2-13H,14-15,22H2,1H3;3-6H,2,9H2,1H3;2*1H4
InChIKeyBOPWSYRYGNBBPZ-UHFFFAOYSA-N
XLogP7.86
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.68
LogP ≤ 57.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-ethylphenyl)methyl]aniline
CID 39242922
1-[(4-ethylphenyl)methyl]-4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]benzene
CID 23525828
ethane;1-ethyl-4-nitrobenzene;iodomethane;methane;4-[(4-methylphenyl)methyl]aniline;1,4-xylene
CID 160675425
methane;1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 162237370
4-ethylaniline;hydrobromide
CID 86059477
4-[(4-aminophenyl)methyl]aniline;bis(4-ethylphenol)
CID 157077218
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
aniline;1-benzyl-4-methylbenzene;1,4-xylene
CID 158888282
1-ethyl-4-methylbenzene;propane
CID 144580802
1-methyl-4-[(4-methylphenyl)methyl]benzene;propane;1,4-xylene
CID 161043198
bis(1-ethyl-4-methylbenzene);hydrate
CID 175281588
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939

Frequently Asked Questions

What is the IUPAC name of 4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline?
The IUPAC name of 4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline (CID 157414016) is 4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline.
What is the SMILES notation for 4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline?
The canonical SMILES for 4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline is C.C.CCc1ccc(N)cc1.Cc1ccc(Cc2ccc(Cc3ccc(N)cc3)cc2)cc1.
What is the InChIKey of 4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline?
The InChIKey is BOPWSYRYGNBBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N.C8H11N.2CH4/c1-16-2-4-17(5-3-16)14-18-6-8-19(9-7-18)15-20-10-12-21(22)13-11-20;1-2-7-3-5-8(9)6-4-7;;/h2-13H,14-15,22H2,1H3;3-6H,2,9H2,1H3;2*1H4.
What are the key properties of 4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline?
4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline has a molecular weight of 440.68 g/mol, XLogP of 7.86, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylaniline;methane;4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]aniline is sourced from PubChem (CID 157414016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).