N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine

C40H52N2O4 — CID 57390891

IUPACN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine
SMILESCOc1cc(CNCCCCCCCCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C40H52N2O4/c1-43-39-27-35(21-23-37(39)45-31-33-17-11-9-12-18-33)29-41-25-15-7-5-3-4-6-8-16-26-42-30-36-22-24-38(40(28-36)44-2)46-32-34-19-13-10-14-20-34/h9-14,17-24,27-28,41-42H,3-8,15-16,25-26,29-32H2,1-2H3
InChIKeyYFXORTLJBLXVQK-UHFFFAOYSA-N
MW624.87 g/mol
LogP8.86
Rot. Bonds23

About N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine

N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine (PubChem CID 57390891) has the molecular formula C40H52N2O4 and a molecular weight of 624.87 g/mol. Its IUPAC name is N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine.

Molecular Properties

Compound NameN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine
PubChem CID57390891
Molecular FormulaC40H52N2O4
Molecular Weight624.87 g/mol
Exact Mass624.39
IUPAC NameN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine
SMILESCOc1cc(CNCCCCCCCCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C40H52N2O4/c1-43-39-27-35(21-23-37(39)45-31-33-17-11-9-12-18-33)29-41-25-15-7-5-3-4-6-8-16-26-42-30-36-22-24-38(40(28-36)44-2)46-32-34-19-13-10-14-20-34/h9-14,17-24,27-28,41-42H,3-8,15-16,25-26,29-32H2,1-2H3
InChIKeyYFXORTLJBLXVQK-UHFFFAOYSA-N
XLogP8.86
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.87
LogP ≤ 58.86
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]decane-1,10-diamine?
The IUPAC name of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine (CID 57390891) is N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine.
What is the SMILES notation for N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine?
The canonical SMILES for N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine is COc1cc(CNCCCCCCCCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine?
The InChIKey is YFXORTLJBLXVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52N2O4/c1-43-39-27-35(21-23-37(39)45-31-33-17-11-9-12-18-33)29-41-25-15-7-5-3-4-6-8-16-26-42-30-36-22-24-38(40(28-36)44-2)46-32-34-19-13-10-14-20-34/h9-14,17-24,27-28,41-42H,3-8,15-16,25-26,29-32H2,1-2H3.
What are the key properties of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine?
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]decane-1,10-diamine has a molecular weight of 624.87 g/mol, XLogP of 8.86, 23 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]decane-1,10-diamine is sourced from PubChem (CID 57390891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).