4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine

C37H62N2O3 — CID 58788083

IUPAC4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine
SMILESCCCCCCCCCCCCOc1cc(COc2ccc(N)cc2N)cc(OCCCCCCCCCCCC)c1
InChIInChI=1S/C37H62N2O3/c1-3-5-7-9-11-13-15-17-19-21-25-40-34-27-32(31-42-37-24-23-33(38)29-36(37)39)28-35(30-34)41-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26,31,38-39H2,1-2H3
InChIKeyRAVYWMIGBOINIT-UHFFFAOYSA-N
MW582.91 g/mol
LogP11.03
Rot. Bonds27

About 4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine

4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine (PubChem CID 58788083) has the molecular formula C37H62N2O3 and a molecular weight of 582.91 g/mol. Its IUPAC name is 4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine.

Molecular Properties

Compound Name4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine
PubChem CID58788083
Molecular FormulaC37H62N2O3
Molecular Weight582.91 g/mol
Exact Mass582.48
IUPAC Name4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine
SMILESCCCCCCCCCCCCOc1cc(COc2ccc(N)cc2N)cc(OCCCCCCCCCCCC)c1
InChIInChI=1S/C37H62N2O3/c1-3-5-7-9-11-13-15-17-19-21-25-40-34-27-32(31-42-37-24-23-33(38)29-36(37)39)28-35(30-34)41-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26,31,38-39H2,1-2H3
InChIKeyRAVYWMIGBOINIT-UHFFFAOYSA-N
XLogP11.03
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 511.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[4-(4-octoxyphenyl)phenoxy]benzene-1,3-diamine
CID 58747356
4-propoxybenzene-1,3-diamine
CID 69462115
2-methoxy-5-octoxyaniline
CID 103201140
5-methoxy-2-nonoxyaniline
CID 43128995
4-[3-(2,4-diaminophenoxy)propoxy]benzene-1,3-diamine
CID 159131226
4-heptoxybenzene-1,2-diamine
CID 54795786
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
1-butyl-3,5-di(undecoxy)benzene
CID 173166651
1-butyl-3,5-diheptoxybenzene
CID 91325989
5-bromo-2-hexoxyaniline
CID 28994958
5-chloro-2-decoxyaniline
CID 55187694
3-iodo-4-octoxyaniline
CID 66093383

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine?
The IUPAC name of 4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine (CID 58788083) is 4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine.
What is the SMILES notation for 4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine?
The canonical SMILES for 4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine is CCCCCCCCCCCCOc1cc(COc2ccc(N)cc2N)cc(OCCCCCCCCCCCC)c1.
What is the InChIKey of 4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine?
The InChIKey is RAVYWMIGBOINIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N2O3/c1-3-5-7-9-11-13-15-17-19-21-25-40-34-27-32(31-42-37-24-23-33(38)29-36(37)39)28-35(30-34)41-26-22-20-18-16-14-12-10-8-6-4-2/h23-24,27-30H,3-22,25-26,31,38-39H2,1-2H3.
What are the key properties of 4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine?
4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine has a molecular weight of 582.91 g/mol, XLogP of 11.03, 27 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-didodecoxyphenyl)methoxy]benzene-1,3-diamine is sourced from PubChem (CID 58788083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).