2,5-bis(octoxymethyl)benzene-1,4-diamine

C24H44N2O2 — CID 100995766

IUPAC2,5-bis(octoxymethyl)benzene-1,4-diamine
SMILESCCCCCCCCOCc1cc(N)c(COCCCCCCCC)cc1N
InChIInChI=1S/C24H44N2O2/c1-3-5-7-9-11-13-15-27-19-21-17-24(26)22(18-23(21)25)20-28-16-14-12-10-8-6-4-2/h17-18H,3-16,19-20,25-26H2,1-2H3
InChIKeyBHIGDAALCFCMPY-UHFFFAOYSA-N
MW392.63 g/mol
LogP6.61
Rot. Bonds18

About 2,5-bis(octoxymethyl)benzene-1,4-diamine

2,5-bis(octoxymethyl)benzene-1,4-diamine (PubChem CID 100995766) has the molecular formula C24H44N2O2 and a molecular weight of 392.63 g/mol. Its IUPAC name is 2,5-bis(octoxymethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2,5-bis(octoxymethyl)benzene-1,4-diamine
PubChem CID100995766
Molecular FormulaC24H44N2O2
Molecular Weight392.63 g/mol
Exact Mass392.34
IUPAC Name2,5-bis(octoxymethyl)benzene-1,4-diamine
SMILESCCCCCCCCOCc1cc(N)c(COCCCCCCCC)cc1N
InChIInChI=1S/C24H44N2O2/c1-3-5-7-9-11-13-15-27-19-21-17-24(26)22(18-23(21)25)20-28-16-14-12-10-8-6-4-2/h17-18H,3-16,19-20,25-26H2,1-2H3
InChIKeyBHIGDAALCFCMPY-UHFFFAOYSA-N
XLogP6.61
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.63
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-(hexadecoxymethyl)benzene-1,3-diamine
CID 139899146
4-fluoro-2-(octoxymethyl)aniline
CID 43382254
5-fluoro-2-(hexoxymethyl)aniline
CID 64768637
3-amino-4-(heptoxymethyl)benzamide
CID 43376790
3-(hexoxymethyl)-4-methoxyaniline
CID 43134692
4-amino-3-(butoxymethyl)benzoic acid
CID 174748446
7-(2-butoxyethoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43260155
4,5-bis(hexoxymethyl)benzene-1,2-dicarbonitrile
CID 71348766
3-(heptoxymethyl)quinolin-2-amine
CID 62194119
[5-fluoro-2-(hexoxymethyl)phenyl]methanamine
CID 63289474
4-[2-(2-butoxyethoxy)ethoxymethyl]-5-octylbenzene-1,2-diol
CID 135213419
3-fluoro-5-(octoxymethyl)aniline
CID 112646497

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(octoxymethyl)benzene-1,4-diamine?
The IUPAC name of 2,5-bis(octoxymethyl)benzene-1,4-diamine (CID 100995766) is 2,5-bis(octoxymethyl)benzene-1,4-diamine.
What is the SMILES notation for 2,5-bis(octoxymethyl)benzene-1,4-diamine?
The canonical SMILES for 2,5-bis(octoxymethyl)benzene-1,4-diamine is CCCCCCCCOCc1cc(N)c(COCCCCCCCC)cc1N.
What is the InChIKey of 2,5-bis(octoxymethyl)benzene-1,4-diamine?
The InChIKey is BHIGDAALCFCMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O2/c1-3-5-7-9-11-13-15-27-19-21-17-24(26)22(18-23(21)25)20-28-16-14-12-10-8-6-4-2/h17-18H,3-16,19-20,25-26H2,1-2H3.
What are the key properties of 2,5-bis(octoxymethyl)benzene-1,4-diamine?
2,5-bis(octoxymethyl)benzene-1,4-diamine has a molecular weight of 392.63 g/mol, XLogP of 6.61, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(octoxymethyl)benzene-1,4-diamine is sourced from PubChem (CID 100995766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).