6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene

C46H74N2 — CID 158777084

IUPAC6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene
SMILESCCCCCCc1ccc(C(C)c2ccc(CCCCCC)c(CCCCCC)c2N)c(N)c1CCCCCC.Cc1cccc(C)c1
InChIInChI=1S/C38H64N2.C8H10/c1-6-10-14-18-22-31-26-28-33(37(39)35(31)24-20-16-12-8-3)30(5)34-29-27-32(23-19-15-11-7-2)36(38(34)40)25-21-17-13-9-4;1-7-4-3-5-8(2)6-7/h26-30H,6-25,39-40H2,1-5H3;3-6H,1-2H3
InChIKeyIQPGEEKERAGNIS-UHFFFAOYSA-N
MW655.11 g/mol
LogP13.80
Rot. Bonds22

About 6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene

6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene (PubChem CID 158777084) has the molecular formula C46H74N2 and a molecular weight of 655.11 g/mol. Its IUPAC name is 6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene.

Molecular Properties

Compound Name6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene
PubChem CID158777084
Molecular FormulaC46H74N2
Molecular Weight655.11 g/mol
Exact Mass654.59
IUPAC Name6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene
SMILESCCCCCCc1ccc(C(C)c2ccc(CCCCCC)c(CCCCCC)c2N)c(N)c1CCCCCC.Cc1cccc(C)c1
InChIInChI=1S/C38H64N2.C8H10/c1-6-10-14-18-22-31-26-28-33(37(39)35(31)24-20-16-12-8-3)30(5)34-29-27-32(23-19-15-11-7-2)36(38(34)40)25-21-17-13-9-4;1-7-4-3-5-8(2)6-7/h26-30H,6-25,39-40H2,1-5H3;3-6H,1-2H3
InChIKeyIQPGEEKERAGNIS-UHFFFAOYSA-N
XLogP13.80
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.11
LogP ≤ 513.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
1-ethyl-2,3-dihexadecylbenzene
CID 154356590
1,2-dibutyl-3-dodecylbenzene
CID 91050964
2-butyl-1,3-di(tetracosyl)benzene
CID 91602515
2-ethyl-1-hexyl-4-methylbenzene
CID 155704456
2-butyl-6-octylaniline
CID 154074002
1-dodecyl-2-pentyl-3-propylbenzene
CID 91255551
3-methyl-4-octylaniline
CID 139523093
1-ethyl-2-hexyl-3-propan-2-ylbenzene
CID 141013898
2-butyl-1-octyl-3-propylbenzene
CID 141216645
3,4-dibutylbenzene-1,2-diamine
CID 18764845

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene?
The IUPAC name of 6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene (CID 158777084) is 6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene.
What is the SMILES notation for 6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene?
The canonical SMILES for 6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene is CCCCCCc1ccc(C(C)c2ccc(CCCCCC)c(CCCCCC)c2N)c(N)c1CCCCCC.Cc1cccc(C)c1.
What is the InChIKey of 6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene?
The InChIKey is IQPGEEKERAGNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H64N2.C8H10/c1-6-10-14-18-22-31-26-28-33(37(39)35(31)24-20-16-12-8-3)30(5)34-29-27-32(23-19-15-11-7-2)36(38(34)40)25-21-17-13-9-4;1-7-4-3-5-8(2)6-7/h26-30H,6-25,39-40H2,1-5H3;3-6H,1-2H3.
What are the key properties of 6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene?
6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene has a molecular weight of 655.11 g/mol, XLogP of 13.80, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene is sourced from PubChem (CID 158777084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).