N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine

C21H28N2O3 — CID 166232672

IUPACN'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine
SMILESCOc1cc(NCCNC2CCCc3c(OC)cccc32)cc(OC)c1
InChIInChI=1S/C21H28N2O3/c1-24-16-12-15(13-17(14-16)25-2)22-10-11-23-20-8-4-7-19-18(20)6-5-9-21(19)26-3/h5-6,9,12-14,20,22-23H,4,7-8,10-11H2,1-3H3
InChIKeyVVRBNYAGPKTCTH-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.79
Rot. Bonds8

About N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine

N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine (PubChem CID 166232672) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine
PubChem CID166232672
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC NameN'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine
SMILESCOc1cc(NCCNC2CCCc3c(OC)cccc32)cc(OC)c1
InChIInChI=1S/C21H28N2O3/c1-24-16-12-15(13-17(14-16)25-2)22-10-11-23-20-8-4-7-19-18(20)6-5-9-21(19)26-3/h5-6,9,12-14,20,22-23H,4,7-8,10-11H2,1-3H3
InChIKeyVVRBNYAGPKTCTH-UHFFFAOYSA-N
XLogP3.79
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine?
The IUPAC name of N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine (CID 166232672) is N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine?
The canonical SMILES for N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine is COc1cc(NCCNC2CCCc3c(OC)cccc32)cc(OC)c1.
What is the InChIKey of N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine?
The InChIKey is VVRBNYAGPKTCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-24-16-12-15(13-17(14-16)25-2)22-10-11-23-20-8-4-7-19-18(20)6-5-9-21(19)26-3/h5-6,9,12-14,20,22-23H,4,7-8,10-11H2,1-3H3.
What are the key properties of N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine?
N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine has a molecular weight of 356.47 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,5-dimethoxyphenyl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethane-1,2-diamine is sourced from PubChem (CID 166232672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).