N,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine

C36H44N2O2 — CID 57390888

IUPACN,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine
SMILESc1ccc(COc2ccc(CNCCCCCCCCNCc3ccc(OCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H44N2O2/c1(3-11-25-37-27-31-17-21-35(22-18-31)39-29-33-13-7-5-8-14-33)2-4-12-26-38-28-32-19-23-36(24-20-32)40-30-34-15-9-6-10-16-34/h5-10,13-24,37-38H,1-4,11-12,25-30H2
InChIKeyYUPIBISHGQCYLV-UHFFFAOYSA-N
MW536.76 g/mol
LogP8.06
Rot. Bonds19

About N,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine

N,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine (PubChem CID 57390888) has the molecular formula C36H44N2O2 and a molecular weight of 536.76 g/mol. Its IUPAC name is N,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine
PubChem CID57390888
Molecular FormulaC36H44N2O2
Molecular Weight536.76 g/mol
Exact Mass536.34
IUPAC NameN,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine
SMILESc1ccc(COc2ccc(CNCCCCCCCCNCc3ccc(OCc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C36H44N2O2/c1(3-11-25-37-27-31-17-21-35(22-18-31)39-29-33-13-7-5-8-14-33)2-4-12-26-38-28-32-19-23-36(24-20-32)40-30-34-15-9-6-10-16-34/h5-10,13-24,37-38H,1-4,11-12,25-30H2
InChIKeyYUPIBISHGQCYLV-UHFFFAOYSA-N
XLogP8.06
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 58.06
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]octane-1,8-diamine?
The IUPAC name of N,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine (CID 57390888) is N,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine.
What is the SMILES notation for N,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine?
The canonical SMILES for N,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine is c1ccc(COc2ccc(CNCCCCCCCCNCc3ccc(OCc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of N,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine?
The InChIKey is YUPIBISHGQCYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O2/c1(3-11-25-37-27-31-17-21-35(22-18-31)39-29-33-13-7-5-8-14-33)2-4-12-26-38-28-32-19-23-36(24-20-32)40-30-34-15-9-6-10-16-34/h5-10,13-24,37-38H,1-4,11-12,25-30H2.
What are the key properties of N,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine?
N,N'-bis[(4-phenylmethoxyphenyl)methyl]octane-1,8-diamine has a molecular weight of 536.76 g/mol, XLogP of 8.06, 19 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]octane-1,8-diamine is sourced from PubChem (CID 57390888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).