N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine

C38H48N2O4 — CID 57401391

IUPACN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine
SMILESCOc1cc(CNCCCCCCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C38H48N2O4/c1-41-37-25-33(19-21-35(37)43-29-31-15-9-7-10-16-31)27-39-23-13-5-3-4-6-14-24-40-28-34-20-22-36(38(26-34)42-2)44-30-32-17-11-8-12-18-32/h7-12,15-22,25-26,39-40H,3-6,13-14,23-24,27-30H2,1-2H3
InChIKeyRLJWOSLZBOWENU-UHFFFAOYSA-N
MW596.81 g/mol
LogP8.08
Rot. Bonds21

About N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine

N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine (PubChem CID 57401391) has the molecular formula C38H48N2O4 and a molecular weight of 596.81 g/mol. Its IUPAC name is N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine
PubChem CID57401391
Molecular FormulaC38H48N2O4
Molecular Weight596.81 g/mol
Exact Mass596.36
IUPAC NameN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine
SMILESCOc1cc(CNCCCCCCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C38H48N2O4/c1-41-37-25-33(19-21-35(37)43-29-31-15-9-7-10-16-31)27-39-23-13-5-3-4-6-14-24-40-28-34-20-22-36(38(26-34)42-2)44-30-32-17-11-8-12-18-32/h7-12,15-22,25-26,39-40H,3-6,13-14,23-24,27-30H2,1-2H3
InChIKeyRLJWOSLZBOWENU-UHFFFAOYSA-N
XLogP8.08
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.81
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine?
The IUPAC name of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine (CID 57401391) is N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine.
What is the SMILES notation for N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine?
The canonical SMILES for N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine is COc1cc(CNCCCCCCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine?
The InChIKey is RLJWOSLZBOWENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N2O4/c1-41-37-25-33(19-21-35(37)43-29-31-15-9-7-10-16-31)27-39-23-13-5-3-4-6-14-24-40-28-34-20-22-36(38(26-34)42-2)44-30-32-17-11-8-12-18-32/h7-12,15-22,25-26,39-40H,3-6,13-14,23-24,27-30H2,1-2H3.
What are the key properties of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine?
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine has a molecular weight of 596.81 g/mol, XLogP of 8.08, 21 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]octane-1,8-diamine is sourced from PubChem (CID 57401391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).