3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine

C31H48N2O — CID 23562484

IUPAC3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine
SMILESC=COC(C(C)Nc1ccc(CCCCCC)cc1)C(C)Nc1ccc(CCCCCC)cc1
InChIInChI=1S/C31H48N2O/c1-6-9-11-13-15-27-17-21-29(22-18-27)32-25(4)31(34-8-3)26(5)33-30-23-19-28(20-24-30)16-14-12-10-7-2/h8,17-26,31-33H,3,6-7,9-16H2,1-2,4-5H3
InChIKeyZPLHRCVTEUYHEP-UHFFFAOYSA-N
MW464.74 g/mol
LogP8.76
Rot. Bonds18

About 3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine

3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine (PubChem CID 23562484) has the molecular formula C31H48N2O and a molecular weight of 464.74 g/mol. Its IUPAC name is 3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine.

Molecular Properties

Compound Name3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine
PubChem CID23562484
Molecular FormulaC31H48N2O
Molecular Weight464.74 g/mol
Exact Mass464.38
IUPAC Name3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine
SMILESC=COC(C(C)Nc1ccc(CCCCCC)cc1)C(C)Nc1ccc(CCCCCC)cc1
InChIInChI=1S/C31H48N2O/c1-6-9-11-13-15-27-17-21-29(22-18-27)32-25(4)31(34-8-3)26(5)33-30-23-19-28(20-24-30)16-14-12-10-7-2/h8,17-26,31-33H,3,6-7,9-16H2,1-2,4-5H3
InChIKeyZPLHRCVTEUYHEP-UHFFFAOYSA-N
XLogP8.76
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.74
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylpentan-2-yl)-4-pentylaniline
CID 43103147
N-heptan-4-yl-4-pentylaniline
CID 63421629
1-dodecyl-4-ethenoxybenzene
CID 174857999
N-(1-chlorobutyl)-4-dodecylaniline
CID 141225879
N-methyl-4-nonadecylaniline
CID 175903606
4-hexadecyl-N-methylaniline
CID 22361119
N-(3-methylpentan-2-yl)-4-propylaniline
CID 43096096
1-butyl-4-nonylbenzene
CID 59545302
[(4-heptylanilino)-phosphonomethyl]phosphonic acid
CID 5277463
2-ethenoxy-N,N'-bis[4-(2-methylundecyl)phenyl]propane-1,3-diamine
CID 91089363
1-ethenyl-4-nonylbenzene;1-ethenyl-4-octylbenzene
CID 22646096
1-but-3-enyl-4-hexylbenzene
CID 91077567

Frequently Asked Questions

What is the IUPAC name of 3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine?
The IUPAC name of 3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine (CID 23562484) is 3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine.
What is the SMILES notation for 3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine?
The canonical SMILES for 3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine is C=COC(C(C)Nc1ccc(CCCCCC)cc1)C(C)Nc1ccc(CCCCCC)cc1.
What is the InChIKey of 3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine?
The InChIKey is ZPLHRCVTEUYHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N2O/c1-6-9-11-13-15-27-17-21-29(22-18-27)32-25(4)31(34-8-3)26(5)33-30-23-19-28(20-24-30)16-14-12-10-7-2/h8,17-26,31-33H,3,6-7,9-16H2,1-2,4-5H3.
What are the key properties of 3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine?
3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine has a molecular weight of 464.74 g/mol, XLogP of 8.76, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenoxy-2-N,4-N-bis(4-hexylphenyl)pentane-2,4-diamine is sourced from PubChem (CID 23562484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).