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

C34H40N2O2 — CID 57390887

IUPACN,N'-bis[(4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine
SMILESc1ccc(COc2ccc(CNCCCCCCNCc3ccc(OCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C34H40N2O2/c1(9-23-35-25-29-15-19-33(20-16-29)37-27-31-11-5-3-6-12-31)2-10-24-36-26-30-17-21-34(22-18-30)38-28-32-13-7-4-8-14-32/h3-8,11-22,35-36H,1-2,9-10,23-28H2
InChIKeyNKRDXBVOMMHKJQ-UHFFFAOYSA-N
MW508.71 g/mol
LogP7.28
Rot. Bonds17

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

N,N'-bis[(4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine (PubChem CID 57390887) has the molecular formula C34H40N2O2 and a molecular weight of 508.71 g/mol. Its IUPAC name is N,N'-bis[(4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine.

Molecular Properties

Compound NameN,N'-bis[(4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine
PubChem CID57390887
Molecular FormulaC34H40N2O2
Molecular Weight508.71 g/mol
Exact Mass508.31
IUPAC NameN,N'-bis[(4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine
SMILESc1ccc(COc2ccc(CNCCCCCCNCc3ccc(OCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C34H40N2O2/c1(9-23-35-25-29-15-19-33(20-16-29)37-27-31-11-5-3-6-12-31)2-10-24-36-26-30-17-21-34(22-18-30)38-28-32-13-7-4-8-14-32/h3-8,11-22,35-36H,1-2,9-10,23-28H2
InChIKeyNKRDXBVOMMHKJQ-UHFFFAOYSA-N
XLogP7.28
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.71
LogP ≤ 57.28
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]hexane-1,6-diamine?
The IUPAC name of N,N'-bis[(4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine (CID 57390887) is N,N'-bis[(4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine.
What is the SMILES notation for N,N'-bis[(4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine?
The canonical SMILES for N,N'-bis[(4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine is c1ccc(COc2ccc(CNCCCCCCNCc3ccc(OCc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of N,N'-bis[(4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine?
The InChIKey is NKRDXBVOMMHKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N2O2/c1(9-23-35-25-29-15-19-33(20-16-29)37-27-31-11-5-3-6-12-31)2-10-24-36-26-30-17-21-34(22-18-30)38-28-32-13-7-4-8-14-32/h3-8,11-22,35-36H,1-2,9-10,23-28H2.
What are the key properties of N,N'-bis[(4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine?
N,N'-bis[(4-phenylmethoxyphenyl)methyl]hexane-1,6-diamine has a molecular weight of 508.71 g/mol, XLogP of 7.28, 17 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]hexane-1,6-diamine is sourced from PubChem (CID 57390887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).