4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline

C36H60N2O — CID 150650015

IUPAC4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline
SMILESCCCCc1cc(Oc2cc(CCCC)c(N)c(CCCC)c2CCCC)c(CCCC)c(CCCC)c1N
InChIInChI=1S/C36H60N2O/c1-7-13-19-27-25-33(29(21-15-9-3)31(35(27)37)23-17-11-5)39-34-26-28(20-14-8-2)36(38)32(24-18-12-6)30(34)22-16-10-4/h25-26H,7-24,37-38H2,1-6H3
InChIKeyJBRDWBKHHUYMMX-UHFFFAOYSA-N
MW536.89 g/mol
LogP10.70
Rot. Bonds20

About 4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline

4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline (PubChem CID 150650015) has the molecular formula C36H60N2O and a molecular weight of 536.89 g/mol. Its IUPAC name is 4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline.

Molecular Properties

Compound Name4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline
PubChem CID150650015
Molecular FormulaC36H60N2O
Molecular Weight536.89 g/mol
Exact Mass536.47
IUPAC Name4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline
SMILESCCCCc1cc(Oc2cc(CCCC)c(N)c(CCCC)c2CCCC)c(CCCC)c(CCCC)c1N
InChIInChI=1S/C36H60N2O/c1-7-13-19-27-25-33(29(21-15-9-3)31(35(27)37)23-17-11-5)39-34-26-28(20-14-8-2)36(38)32(24-18-12-6)30(34)22-16-10-4/h25-26H,7-24,37-38H2,1-6H3
InChIKeyJBRDWBKHHUYMMX-UHFFFAOYSA-N
XLogP10.70
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.89
LogP ≤ 510.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol
CID 177309933
3,4-dibutylbenzene-1,2-diamine
CID 18764845
1,2,3,4-tetradodecyl-5-hydroperoxybenzene
CID 18694916
2-butyl-1-(2-butyl-3-methylphenoxy)-3-methylbenzene
CID 175265756
1-(2,3-dipentylphenoxy)-2,3-dipentylbenzene
CID 70140001
4-[8-(4-amino-3-butyl-5-methoxyphenyl)-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluorooctyl]-2-butyl-6-methoxyaniline
CID 172550465
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418
1,2,3,4-tetrabutylbenzene
CID 11220391
2,3-dibutyl-4-methoxyaniline
CID 175061118
2,3,4-tris(2,3,4-tributylphenoxy)phenol
CID 67178539
5,6-dibutyl-2H-benzotriazol-4-amine
CID 174872373
tris(2,3,4-tributylphenyl) borate
CID 68718164

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline?
The IUPAC name of 4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline (CID 150650015) is 4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline.
What is the SMILES notation for 4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline?
The canonical SMILES for 4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline is CCCCc1cc(Oc2cc(CCCC)c(N)c(CCCC)c2CCCC)c(CCCC)c(CCCC)c1N.
What is the InChIKey of 4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline?
The InChIKey is JBRDWBKHHUYMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O/c1-7-13-19-27-25-33(29(21-15-9-3)31(35(27)37)23-17-11-5)39-34-26-28(20-14-8-2)36(38)32(24-18-12-6)30(34)22-16-10-4/h25-26H,7-24,37-38H2,1-6H3.
What are the key properties of 4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline?
4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline has a molecular weight of 536.89 g/mol, XLogP of 10.70, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline is sourced from PubChem (CID 150650015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).