N,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine

C44H62N4O2 — CID 11966849

IUPACN,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine
SMILESCOc1ccccc1CNCc1ccc(CNCCCCCCCCCCCCNCc2ccc(CNCc3ccccc3OC)cc2)cc1
InChIInChI=1S/C44H62N4O2/c1-49-43-19-13-11-17-41(43)35-47-33-39-25-21-37(22-26-39)31-45-29-15-9-7-5-3-4-6-8-10-16-30-46-32-38-23-27-40(28-24-38)34-48-36-42-18-12-14-20-44(42)50-2/h11-14,17-28,45-48H,3-10,15-16,29-36H2,1-2H3
InChIKeyWBGAUAWHOHYUQX-UHFFFAOYSA-N
MW679.01 g/mol
LogP9.06
Rot. Bonds27

About N,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine

N,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine (PubChem CID 11966849) has the molecular formula C44H62N4O2 and a molecular weight of 679.01 g/mol. Its IUPAC name is N,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine.

Molecular Properties

Compound NameN,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine
PubChem CID11966849
Molecular FormulaC44H62N4O2
Molecular Weight679.01 g/mol
Exact Mass678.49
IUPAC NameN,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine
SMILESCOc1ccccc1CNCc1ccc(CNCCCCCCCCCCCCNCc2ccc(CNCc3ccccc3OC)cc2)cc1
InChIInChI=1S/C44H62N4O2/c1-49-43-19-13-11-17-41(43)35-47-33-39-25-21-37(22-26-39)31-45-29-15-9-7-5-3-4-6-8-10-16-30-46-32-38-23-27-40(28-24-38)34-48-36-42-18-12-14-20-44(42)50-2/h11-14,17-28,45-48H,3-10,15-16,29-36H2,1-2H3
InChIKeyWBGAUAWHOHYUQX-UHFFFAOYSA-N
XLogP9.06
TPSA66.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.01
LogP ≤ 59.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-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[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine?
The IUPAC name of N,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine (CID 11966849) is N,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine.
What is the SMILES notation for N,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine?
The canonical SMILES for N,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine is COc1ccccc1CNCc1ccc(CNCCCCCCCCCCCCNCc2ccc(CNCc3ccccc3OC)cc2)cc1.
What is the InChIKey of N,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine?
The InChIKey is WBGAUAWHOHYUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62N4O2/c1-49-43-19-13-11-17-41(43)35-47-33-39-25-21-37(22-26-39)31-45-29-15-9-7-5-3-4-6-8-10-16-30-46-32-38-23-27-40(28-24-38)34-48-36-42-18-12-14-20-44(42)50-2/h11-14,17-28,45-48H,3-10,15-16,29-36H2,1-2H3.
What are the key properties of N,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine?
N,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine has a molecular weight of 679.01 g/mol, XLogP of 9.06, 27 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[[4-[[(2-methoxyphenyl)methylamino]methyl]phenyl]methyl]dodecane-1,12-diamine is sourced from PubChem (CID 11966849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).