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

C31H34N2O2 — CID 57401389

IUPACN,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
SMILESc1ccc(COc2ccc(CNCCCNCc3ccc(OCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C31H34N2O2/c1-3-8-28(9-4-1)24-34-30-16-12-26(13-17-30)22-32-20-7-21-33-23-27-14-18-31(19-15-27)35-25-29-10-5-2-6-11-29/h1-6,8-19,32-33H,7,20-25H2
InChIKeyQJRMNWUEKAWQRV-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.11
Rot. Bonds14

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

N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine (PubChem CID 57401389) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
PubChem CID57401389
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC NameN,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine
SMILESc1ccc(COc2ccc(CNCCCNCc3ccc(OCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C31H34N2O2/c1-3-8-28(9-4-1)24-34-30-16-12-26(13-17-30)22-32-20-7-21-33-23-27-14-18-31(19-15-27)35-25-29-10-5-2-6-11-29/h1-6,8-19,32-33H,7,20-25H2
InChIKeyQJRMNWUEKAWQRV-UHFFFAOYSA-N
XLogP6.11
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine (CID 57401389) is N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine is c1ccc(COc2ccc(CNCCCNCc3ccc(OCc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine?
The InChIKey is QJRMNWUEKAWQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-3-8-28(9-4-1)24-34-30-16-12-26(13-17-30)22-32-20-7-21-33-23-27-14-18-31(19-15-27)35-25-29-10-5-2-6-11-29/h1-6,8-19,32-33H,7,20-25H2.
What are the key properties of N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine?
N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine has a molecular weight of 466.63 g/mol, XLogP of 6.11, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(4-phenylmethoxyphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 57401389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).