4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline

C46H62N2 — CID 69463861

IUPAC4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline
SMILESC=CCc1ccccc1Nc1ccccc1CC=C.CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C28H43N.C18H19N/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2;1-3-9-15-11-5-7-13-17(15)19-18-14-8-6-12-16(18)10-4-2/h17-24,29H,3-16H2,1-2H3;3-8,11-14,19H,1-2,9-10H2
InChIKeyASWIPRJZQFUKAD-UHFFFAOYSA-N
MW643.02 g/mol
LogP14.12
Rot. Bonds22

About 4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline

4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline (PubChem CID 69463861) has the molecular formula C46H62N2 and a molecular weight of 643.02 g/mol. Its IUPAC name is 4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline.

Molecular Properties

Compound Name4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline
PubChem CID69463861
Molecular FormulaC46H62N2
Molecular Weight643.02 g/mol
Exact Mass642.49
IUPAC Name4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline
SMILESC=CCc1ccccc1Nc1ccccc1CC=C.CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1
InChIInChI=1S/C28H43N.C18H19N/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2;1-3-9-15-11-5-7-13-17(15)19-18-14-8-6-12-16(18)10-4-2/h17-24,29H,3-16H2,1-2H3;3-8,11-14,19H,1-2,9-10H2
InChIKeyASWIPRJZQFUKAD-UHFFFAOYSA-N
XLogP14.12
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.02
LogP ≤ 514.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-hexyl-N-[4-[4-(4-hexylanilino)phenyl]phenyl]aniline
CID 102049508
1-hexyl-4-prop-2-enylbenzene
CID 91099375
4-(4-pentylphenyl)-N-[4-(4-pentylphenyl)phenyl]aniline
CID 70991869
2-[2-(4-butylanilino)phenyl]acetic acid
CID 18546340
1-pentyl-4-prop-2-enylbenzene
CID 24721930
2,6-didecyl-N-(4-decylphenyl)aniline
CID 102438285
4-methyl-N-(4-octylphenyl)aniline
CID 20625735
4-methyl-N-(4-nonylphenyl)aniline
CID 71021938
3,5-didecyl-N-(4-decylphenyl)aniline
CID 102438287
4-(4-hexylanilino)phenol
CID 101298409
2-pentyl-N-phenylaniline
CID 20516677
4-(4-butylphenyl)-N-phenylaniline
CID 141426915

Frequently Asked Questions

What is the IUPAC name of 4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline?
The IUPAC name of 4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline (CID 69463861) is 4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline.
What is the SMILES notation for 4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline?
The canonical SMILES for 4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline is C=CCc1ccccc1Nc1ccccc1CC=C.CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1.
What is the InChIKey of 4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline?
The InChIKey is ASWIPRJZQFUKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N.C18H19N/c1-3-5-7-9-11-13-15-25-17-21-27(22-18-25)29-28-23-19-26(20-24-28)16-14-12-10-8-6-4-2;1-3-9-15-11-5-7-13-17(15)19-18-14-8-6-12-16(18)10-4-2/h17-24,29H,3-16H2,1-2H3;3-8,11-14,19H,1-2,9-10H2.
What are the key properties of 4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline?
4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline has a molecular weight of 643.02 g/mol, XLogP of 14.12, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-N-(4-octylphenyl)aniline;2-prop-2-enyl-N-(2-prop-2-enylphenyl)aniline is sourced from PubChem (CID 69463861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).