azane;ethane;ethene;4-octadecoxyaniline

C28H56N2O — CID 142260214

IUPACazane;ethane;ethene;4-octadecoxyaniline
SMILESC=C.CC.CCCCCCCCCCCCCCCCCCOc1ccc(N)cc1.N
InChIInChI=1S/C24H43NO.C2H6.C2H4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-20-18-23(25)19-21-24;2*1-2;/h18-21H,2-17,22,25H2,1H3;1-2H3;1-2H2;1H3
InChIKeyVMNSBTQMOQRWQN-UHFFFAOYSA-N
MW436.77 g/mol
LogP9.90
Rot. Bonds18

About azane;ethane;ethene;4-octadecoxyaniline

azane;ethane;ethene;4-octadecoxyaniline (PubChem CID 142260214) has the molecular formula C28H56N2O and a molecular weight of 436.77 g/mol. Its IUPAC name is azane;ethane;ethene;4-octadecoxyaniline.

Molecular Properties

Compound Nameazane;ethane;ethene;4-octadecoxyaniline
PubChem CID142260214
Molecular FormulaC28H56N2O
Molecular Weight436.77 g/mol
Exact Mass436.44
IUPAC Nameazane;ethane;ethene;4-octadecoxyaniline
SMILESC=C.CC.CCCCCCCCCCCCCCCCCCOc1ccc(N)cc1.N
InChIInChI=1S/C24H43NO.C2H6.C2H4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-20-18-23(25)19-21-24;2*1-2;/h18-21H,2-17,22,25H2,1H3;1-2H3;1-2H2;1H3
InChIKeyVMNSBTQMOQRWQN-UHFFFAOYSA-N
XLogP9.90
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.77
LogP ≤ 59.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-hexoxyphenyl)ethynyl]aniline
CID 22644339
4-(2-heptoxyethoxy)aniline
CID 43366149
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
4-(2-pentoxyethoxy)aniline
CID 43274923
1,4-dipentoxybenzene
CID 18314717
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
3-(4-hexoxyphenoxy)propan-1-amine
CID 90318959
(4-hexoxyphenyl) 4-aminobenzoate
CID 54274650
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451

Frequently Asked Questions

What is the IUPAC name of azane;ethane;ethene;4-octadecoxyaniline?
The IUPAC name of azane;ethane;ethene;4-octadecoxyaniline (CID 142260214) is azane;ethane;ethene;4-octadecoxyaniline.
What is the SMILES notation for azane;ethane;ethene;4-octadecoxyaniline?
The canonical SMILES for azane;ethane;ethene;4-octadecoxyaniline is C=C.CC.CCCCCCCCCCCCCCCCCCOc1ccc(N)cc1.N.
What is the InChIKey of azane;ethane;ethene;4-octadecoxyaniline?
The InChIKey is VMNSBTQMOQRWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H43NO.C2H6.C2H4.H3N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-26-24-20-18-23(25)19-21-24;2*1-2;/h18-21H,2-17,22,25H2,1H3;1-2H3;1-2H2;1H3.
What are the key properties of azane;ethane;ethene;4-octadecoxyaniline?
azane;ethane;ethene;4-octadecoxyaniline has a molecular weight of 436.77 g/mol, XLogP of 9.90, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;ethane;ethene;4-octadecoxyaniline is sourced from PubChem (CID 142260214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).