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

C33H38N2O4 — CID 57394405

IUPACN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1cc(CNCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C33H38N2O4/c1-36-32-20-28(14-16-30(32)38-24-26-10-5-3-6-11-26)22-34-18-9-19-35-23-29-15-17-31(33(21-29)37-2)39-25-27-12-7-4-8-13-27/h3-8,10-17,20-21,34-35H,9,18-19,22-25H2,1-2H3
InChIKeyRMFAOUFPBXLEQO-UHFFFAOYSA-N
MW526.68 g/mol
LogP6.13
Rot. Bonds16

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

N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 57394405) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
PubChem CID57394405
Molecular FormulaC33H38N2O4
Molecular Weight526.68 g/mol
Exact Mass526.28
IUPAC NameN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
SMILESCOc1cc(CNCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C33H38N2O4/c1-36-32-20-28(14-16-30(32)38-24-26-10-5-3-6-11-26)22-34-18-9-19-35-23-29-15-17-31(33(21-29)37-2)39-25-27-12-7-4-8-13-27/h3-8,10-17,20-21,34-35H,9,18-19,22-25H2,1-2H3
InChIKeyRMFAOUFPBXLEQO-UHFFFAOYSA-N
XLogP6.13
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 56.13
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]propane-1,3-diamine?
The IUPAC name of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine (CID 57394405) is N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine is COc1cc(CNCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is RMFAOUFPBXLEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-36-32-20-28(14-16-30(32)38-24-26-10-5-3-6-11-26)22-34-18-9-19-35-23-29-15-17-31(33(21-29)37-2)39-25-27-12-7-4-8-13-27/h3-8,10-17,20-21,34-35H,9,18-19,22-25H2,1-2H3.
What are the key properties of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine?
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 526.68 g/mol, XLogP of 6.13, 16 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]propane-1,3-diamine is sourced from PubChem (CID 57394405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).