N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine

C36H62N4O2 — CID 4108

IUPACN,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine
SMILESCOc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIInChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
InChIKeyRPMBYDYUVKEZJA-UHFFFAOYSA-N
MW582.92 g/mol
LogP7.22
Rot. Bonds29

About N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine

N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine (PubChem CID 4108) has the molecular formula C36H62N4O2 and a molecular weight of 582.92 g/mol. Its IUPAC name is N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine.

Molecular Properties

Compound NameN,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine
PubChem CID4108
Molecular FormulaC36H62N4O2
Molecular Weight582.92 g/mol
Exact Mass582.49
IUPAC NameN,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine
SMILESCOc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIInChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3
InChIKeyRPMBYDYUVKEZJA-UHFFFAOYSA-N
XLogP7.22
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.92
LogP ≤ 57.22
H-Bond Donors ≤ 54
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[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine?
The IUPAC name of N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine (CID 4108) is N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine.
What is the SMILES notation for N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine?
The canonical SMILES for N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine is COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.
What is the InChIKey of N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine?
The InChIKey is RPMBYDYUVKEZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N4O2/c1-41-35-23-13-11-21-33(35)31-39-29-19-9-7-17-27-37-25-15-5-3-4-6-16-26-38-28-18-8-10-20-30-40-32-34-22-12-14-24-36(34)42-2/h11-14,21-24,37-40H,3-10,15-20,25-32H2,1-2H3.
What are the key properties of N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine?
N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine has a molecular weight of 582.92 g/mol, XLogP of 7.22, 29 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[6-[(2-methoxyphenyl)methylamino]hexyl]octane-1,8-diamine is sourced from PubChem (CID 4108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).