3,4,5-tris(3,7-dimethyloctoxy)aniline

C36H67NO3 — CID 72799399

IUPAC3,4,5-tris(3,7-dimethyloctoxy)aniline
SMILESCC(C)CCCC(C)CCOc1cc(N)cc(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C
InChIInChI=1S/C36H67NO3/c1-27(2)13-10-16-30(7)19-22-38-34-25-33(37)26-35(39-23-20-31(8)17-11-14-28(3)4)36(34)40-24-21-32(9)18-12-15-29(5)6/h25-32H,10-24,37H2,1-9H3
InChIKeyJMWLOBMLDGXQHV-UHFFFAOYSA-N
MW561.94 g/mol
LogP10.96
Rot. Bonds24

About 3,4,5-tris(3,7-dimethyloctoxy)aniline

3,4,5-tris(3,7-dimethyloctoxy)aniline (PubChem CID 72799399) has the molecular formula C36H67NO3 and a molecular weight of 561.94 g/mol. Its IUPAC name is 3,4,5-tris(3,7-dimethyloctoxy)aniline.

Molecular Properties

Compound Name3,4,5-tris(3,7-dimethyloctoxy)aniline
PubChem CID72799399
Molecular FormulaC36H67NO3
Molecular Weight561.94 g/mol
Exact Mass561.51
IUPAC Name3,4,5-tris(3,7-dimethyloctoxy)aniline
SMILESCC(C)CCCC(C)CCOc1cc(N)cc(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C
InChIInChI=1S/C36H67NO3/c1-27(2)13-10-16-30(7)19-22-38-34-25-33(37)26-35(39-23-20-31(8)17-11-14-28(3)4)36(34)40-24-21-32(9)18-12-15-29(5)6/h25-32H,10-24,37H2,1-9H3
InChIKeyJMWLOBMLDGXQHV-UHFFFAOYSA-N
XLogP10.96
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.94
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235
N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide
CID 74975190
2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione
CID 91971416
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
2-[4-(cyanomethyl)-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]acetonitrile
CID 92844029
2-[4-(cyanomethyl)-2,5-bis(3,7-dimethyloctoxy)phenyl]acetonitrile
CID 5060018
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
1,4-dichloro-5-(3,7-dimethyloctoxy)-2-methoxy-3-methylbenzene
CID 87905468
3,5-difluoro-4-(4-methylpentoxy)aniline
CID 61016685
7,8,9,23,24,25,44,45,46-nonakis(3,7-dimethyloctoxy)tridecacyclo[34.12.4.44,17.420,33.05,10.021,26.039,51.042,50.043,48.011,59.014,58.027,55.030,54]hexaconta-1(49),2,4(60),5,7,9,11(59),12,14(58),15,17(57),18,20(56),21,23,25,27(55),28,30(54),31,33(53),34,36(52),37,39(51),40,42(50),43,45,47-triacontaene
CID 177392539

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tris(3,7-dimethyloctoxy)aniline?
The IUPAC name of 3,4,5-tris(3,7-dimethyloctoxy)aniline (CID 72799399) is 3,4,5-tris(3,7-dimethyloctoxy)aniline.
What is the SMILES notation for 3,4,5-tris(3,7-dimethyloctoxy)aniline?
The canonical SMILES for 3,4,5-tris(3,7-dimethyloctoxy)aniline is CC(C)CCCC(C)CCOc1cc(N)cc(OCCC(C)CCCC(C)C)c1OCCC(C)CCCC(C)C.
What is the InChIKey of 3,4,5-tris(3,7-dimethyloctoxy)aniline?
The InChIKey is JMWLOBMLDGXQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H67NO3/c1-27(2)13-10-16-30(7)19-22-38-34-25-33(37)26-35(39-23-20-31(8)17-11-14-28(3)4)36(34)40-24-21-32(9)18-12-15-29(5)6/h25-32H,10-24,37H2,1-9H3.
What are the key properties of 3,4,5-tris(3,7-dimethyloctoxy)aniline?
3,4,5-tris(3,7-dimethyloctoxy)aniline has a molecular weight of 561.94 g/mol, XLogP of 10.96, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-tris(3,7-dimethyloctoxy)aniline is sourced from PubChem (CID 72799399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).