N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine

C36H44N2O4 — CID 57390890

IUPACN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine
SMILESCOc1cc(CNCCCCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C36H44N2O4/c1-39-35-23-31(17-19-33(35)41-27-29-13-7-5-8-14-29)25-37-21-11-3-4-12-22-38-26-32-18-20-34(36(24-32)40-2)42-28-30-15-9-6-10-16-30/h5-10,13-20,23-24,37-38H,3-4,11-12,21-22,25-28H2,1-2H3
InChIKeyLHUBQSLBXQKSEG-UHFFFAOYSA-N
MW568.76 g/mol
LogP7.30
Rot. Bonds19

About N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine

N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine (PubChem CID 57390890) has the molecular formula C36H44N2O4 and a molecular weight of 568.76 g/mol. Its IUPAC name is N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine
PubChem CID57390890
Molecular FormulaC36H44N2O4
Molecular Weight568.76 g/mol
Exact Mass568.33
IUPAC NameN,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine
SMILESCOc1cc(CNCCCCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C36H44N2O4/c1-39-35-23-31(17-19-33(35)41-27-29-13-7-5-8-14-29)25-37-21-11-3-4-12-22-38-26-32-18-20-34(36(24-32)40-2)42-28-30-15-9-6-10-16-30/h5-10,13-20,23-24,37-38H,3-4,11-12,21-22,25-28H2,1-2H3
InChIKeyLHUBQSLBXQKSEG-UHFFFAOYSA-N
XLogP7.30
TPSA60.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine?
The IUPAC name of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine (CID 57390890) is N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine?
The canonical SMILES for N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine is COc1cc(CNCCCCCCNCc2ccc(OCc3ccccc3)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine?
The InChIKey is LHUBQSLBXQKSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O4/c1-39-35-23-31(17-19-33(35)41-27-29-13-7-5-8-14-29)25-37-21-11-3-4-12-22-38-26-32-18-20-34(36(24-32)40-2)42-28-30-15-9-6-10-16-30/h5-10,13-20,23-24,37-38H,3-4,11-12,21-22,25-28H2,1-2H3.
What are the key properties of N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine?
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine has a molecular weight of 568.76 g/mol, XLogP of 7.30, 19 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]hexane-1,6-diamine is sourced from PubChem (CID 57390890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).