4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane

C26H38N2O2 — CID 159987460

IUPAC4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane
SMILESC.CC.CC.Cc1c(O)c(Cc2ccc(N)cc2)cc(Cc2ccc(N)cc2)c1O
InChIInChI=1S/C21H22N2O2.2C2H6.CH4/c1-13-20(24)16(10-14-2-6-18(22)7-3-14)12-17(21(13)25)11-15-4-8-19(23)9-5-15;2*1-2;/h2-9,12,24-25H,10-11,22-23H2,1H3;2*1-2H3;1H4
InChIKeyOGNBZDXUSLTTOK-UHFFFAOYSA-N
MW410.60 g/mol
LogP6.44
Rot. Bonds4

About 4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane

4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane (PubChem CID 159987460) has the molecular formula C26H38N2O2 and a molecular weight of 410.60 g/mol. Its IUPAC name is 4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane.

Molecular Properties

Compound Name4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane
PubChem CID159987460
Molecular FormulaC26H38N2O2
Molecular Weight410.60 g/mol
Exact Mass410.29
IUPAC Name4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane
SMILESC.CC.CC.Cc1c(O)c(Cc2ccc(N)cc2)cc(Cc2ccc(N)cc2)c1O
InChIInChI=1S/C21H22N2O2.2C2H6.CH4/c1-13-20(24)16(10-14-2-6-18(22)7-3-14)12-17(21(13)25)11-15-4-8-19(23)9-5-15;2*1-2;/h2-9,12,24-25H,10-11,22-23H2,1H3;2*1-2H3;1H4
InChIKeyOGNBZDXUSLTTOK-UHFFFAOYSA-N
XLogP6.44
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-aminoanilino)-6-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane
CID 123388450
4,6-bis[(4-hydroxy-3,5-dimethylphenyl)methyl]-2-methylbenzene-1,3-diol
CID 22925753
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]-3-methylphenyl]methyl]-2-methylphenyl]methyl]phenyl]methyl]aniline
CID 22920657
4-[[4-[[4-[[4-[[4-[(4-aminophenyl)methyl]-2-methylphenyl]methyl]phenyl]methyl]phenyl]methyl]-3-methylphenyl]methyl]aniline
CID 18976911
5-[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diamine
CID 3020827
4-[(4-aminophenyl)methyl]aniline;methane
CID 141439099
5-[(4-aminophenyl)methyl]benzene-1,2,3-triol
CID 138643484
5-[(4-aminophenyl)methyl]benzene-1,2,4-triamine
CID 101277573
4-[[4-[(4-aminophenyl)methyl]phenyl]methyl]aniline
CID 22315939
4-[[4-[7-[4-[(4-aminophenyl)methyl]-3-methylphenyl]heptyl]-2-methylphenyl]methyl]aniline
CID 22920157
4-[[2-[bis[2-[(4-aminophenyl)methyl]phenyl]methyl]phenyl]methyl]aniline
CID 70388801
4-benzyl-3-methylaniline
CID 12846586

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane?
The IUPAC name of 4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane (CID 159987460) is 4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane.
What is the SMILES notation for 4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane?
The canonical SMILES for 4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane is C.CC.CC.Cc1c(O)c(Cc2ccc(N)cc2)cc(Cc2ccc(N)cc2)c1O.
What is the InChIKey of 4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane?
The InChIKey is OGNBZDXUSLTTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2.2C2H6.CH4/c1-13-20(24)16(10-14-2-6-18(22)7-3-14)12-17(21(13)25)11-15-4-8-19(23)9-5-15;2*1-2;/h2-9,12,24-25H,10-11,22-23H2,1H3;2*1-2H3;1H4.
What are the key properties of 4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane?
4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane has a molecular weight of 410.60 g/mol, XLogP of 6.44, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(4-aminophenyl)methyl]-2-methylbenzene-1,3-diol;ethane;methane is sourced from PubChem (CID 159987460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).