N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine

C21H30N2O2 — CID 54806834

IUPACN-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCOc1ccc(NCCNc2cccc(OC)c2)cc1
InChIInChI=1S/C21H30N2O2/c1-3-4-5-6-16-25-20-12-10-18(11-13-20)22-14-15-23-19-8-7-9-21(17-19)24-2/h7-13,17,22-23H,3-6,14-16H2,1-2H3
InChIKeyVYLABGFVTZMEJH-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.18
Rot. Bonds12

About N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine

N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine (PubChem CID 54806834) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine
PubChem CID54806834
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC NameN-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCOc1ccc(NCCNc2cccc(OC)c2)cc1
InChIInChI=1S/C21H30N2O2/c1-3-4-5-6-16-25-20-12-10-18(11-13-20)22-14-15-23-19-8-7-9-21(17-19)24-2/h7-13,17,22-23H,3-6,14-16H2,1-2H3
InChIKeyVYLABGFVTZMEJH-UHFFFAOYSA-N
XLogP5.18
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
3-butoxy-N-octylaniline
CID 54800685
N-hexyl-3-methoxyaniline
CID 15500485
N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54806056
N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806257
N'-(3-hexoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808553
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523
N-hexyl-3-(2-methoxyethoxy)aniline
CID 54803081
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
N-hexyl-4-(2-phenoxyethoxy)aniline
CID 54799916
N'-(3-ethoxyphenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54808068

Frequently Asked Questions

What is the IUPAC name of N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine (CID 54806834) is N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine is CCCCCCOc1ccc(NCCNc2cccc(OC)c2)cc1.
What is the InChIKey of N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine?
The InChIKey is VYLABGFVTZMEJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-3-4-5-6-16-25-20-12-10-18(11-13-20)22-14-15-23-19-8-7-9-21(17-19)24-2/h7-13,17,22-23H,3-6,14-16H2,1-2H3.
What are the key properties of N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine?
N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine has a molecular weight of 342.48 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54806834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).