N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride

C30H41ClN2O2 — CID 44522445

IUPACN'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride
SMILESCOc1ccc(CCNCCCCCCNCCc2ccc(-c3ccccc3)cc2)cc1OC.Cl
InChIInChI=1S/C30H40N2O2.ClH/c1-33-29-17-14-26(24-30(29)34-2)19-23-32-21-9-4-3-8-20-31-22-18-25-12-15-28(16-13-25)27-10-6-5-7-11-27;/h5-7,10-17,24,31-32H,3-4,8-9,18-23H2,1-2H3;1H
InChIKeyCWOUKPLWLHEVMU-UHFFFAOYSA-N
MW497.12 g/mol
LogP6.32
Rot. Bonds16

About N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride

N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride (PubChem CID 44522445) has the molecular formula C30H41ClN2O2 and a molecular weight of 497.12 g/mol. Its IUPAC name is N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride
PubChem CID44522445
Molecular FormulaC30H41ClN2O2
Molecular Weight497.12 g/mol
Exact Mass496.29
IUPAC NameN'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride
SMILESCOc1ccc(CCNCCCCCCNCCc2ccc(-c3ccccc3)cc2)cc1OC.Cl
InChIInChI=1S/C30H40N2O2.ClH/c1-33-29-17-14-26(24-30(29)34-2)19-23-32-21-9-4-3-8-20-31-22-18-25-12-15-28(16-13-25)27-10-6-5-7-11-27;/h5-7,10-17,24,31-32H,3-4,8-9,18-23H2,1-2H3;1H
InChIKeyCWOUKPLWLHEVMU-UHFFFAOYSA-N
XLogP6.32
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.12
LogP ≤ 56.32
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'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride?
The IUPAC name of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride (CID 44522445) is N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride.
What is the SMILES notation for N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride?
The canonical SMILES for N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride is COc1ccc(CCNCCCCCCNCCc2ccc(-c3ccccc3)cc2)cc1OC.Cl.
What is the InChIKey of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride?
The InChIKey is CWOUKPLWLHEVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O2.ClH/c1-33-29-17-14-26(24-30(29)34-2)19-23-32-21-9-4-3-8-20-31-22-18-25-12-15-28(16-13-25)27-10-6-5-7-11-27;/h5-7,10-17,24,31-32H,3-4,8-9,18-23H2,1-2H3;1H.
What are the key properties of N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride?
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride has a molecular weight of 497.12 g/mol, XLogP of 6.32, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-phenylphenyl)ethyl]hexane-1,6-diamine;hydrochloride is sourced from PubChem (CID 44522445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).