N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride

C36H46Cl2N2O3 — CID 19838296

IUPACN-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride
SMILESCl.Cl.c1ccc(COc2ccc(CCNCCCCCCNCCOc3ccccc3)cc2OCc2ccccc2)cc1
InChIInChI=1S/C36H44N2O3.2ClH/c1(2-13-24-38-26-27-39-34-18-10-5-11-19-34)12-23-37-25-22-31-20-21-35(40-29-32-14-6-3-7-15-32)36(28-31)41-30-33-16-8-4-9-17-33;;/h3-11,14-21,28,37-38H,1-2,12-13,22-27,29-30H2;2*1H
InChIKeyGWHGAMOEDBBDLB-UHFFFAOYSA-N
MW625.68 g/mol
LogP8.05
Rot. Bonds20

About N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride

N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride (PubChem CID 19838296) has the molecular formula C36H46Cl2N2O3 and a molecular weight of 625.68 g/mol. Its IUPAC name is N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride.

Molecular Properties

Compound NameN-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride
PubChem CID19838296
Molecular FormulaC36H46Cl2N2O3
Molecular Weight625.68 g/mol
Exact Mass624.29
IUPAC NameN-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride
SMILESCl.Cl.c1ccc(COc2ccc(CCNCCCCCCNCCOc3ccccc3)cc2OCc2ccccc2)cc1
InChIInChI=1S/C36H44N2O3.2ClH/c1(2-13-24-38-26-27-39-34-18-10-5-11-19-34)12-23-37-25-22-31-20-21-35(40-29-32-14-6-3-7-15-32)36(28-31)41-30-33-16-8-4-9-17-33;;/h3-11,14-21,28,37-38H,1-2,12-13,22-27,29-30H2;2*1H
InChIKeyGWHGAMOEDBBDLB-UHFFFAOYSA-N
XLogP8.05
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.68
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride with MolForge

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Related Compounds

2-[7-[3,4-bis(phenylmethoxy)phenyl]heptylamino]ethanol
CID 71609182
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CID 62936442
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-[2-[3-methoxy-4,5-bis(phenylmethoxy)phenyl]ethyl]-2-(4-methoxy-3-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 45047916
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292781
3-(4-chlorophenoxy)-N-(2-phenylethyl)propan-1-amine
CID 82097635
4-bromo-N-(2-phenoxyethyl)butan-1-amine
CID 106844867
2-phenylmethoxy-5-[2-(prop-2-enylamino)ethyl]aniline
CID 82257717
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
4-naphthalen-2-yloxy-N-(2-phenylethyl)butan-1-amine
CID 10064569
N-(2-methoxyethyl)-6-phenoxyhexan-1-amine
CID 64503530

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride?
The IUPAC name of N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride (CID 19838296) is N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride.
What is the SMILES notation for N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride?
The canonical SMILES for N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride is Cl.Cl.c1ccc(COc2ccc(CCNCCCCCCNCCOc3ccccc3)cc2OCc2ccccc2)cc1.
What is the InChIKey of N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride?
The InChIKey is GWHGAMOEDBBDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N2O3.2ClH/c1(2-13-24-38-26-27-39-34-18-10-5-11-19-34)12-23-37-25-22-31-20-21-35(40-29-32-14-6-3-7-15-32)36(28-31)41-30-33-16-8-4-9-17-33;;/h3-11,14-21,28,37-38H,1-2,12-13,22-27,29-30H2;2*1H.
What are the key properties of N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride?
N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride has a molecular weight of 625.68 g/mol, XLogP of 8.05, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-N'-(2-phenoxyethyl)hexane-1,6-diamine;dihydrochloride is sourced from PubChem (CID 19838296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).