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

C28H44N2O2 — CID 54808334

IUPACN'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCCOc1ccc(NCCNc2cccc(OCCCCCCC)c2)cc1
InChIInChI=1S/C28H44N2O2/c1-3-5-7-9-11-22-31-27-18-16-25(17-19-27)29-20-21-30-26-14-13-15-28(24-26)32-23-12-10-8-6-4-2/h13-19,24,29-30H,3-12,20-23H2,1-2H3
InChIKeyRHYHHWGSRKVHSB-UHFFFAOYSA-N
MW440.67 g/mol
LogP7.91
Rot. Bonds19

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

N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine (PubChem CID 54808334) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
PubChem CID54808334
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC NameN'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCCOc1ccc(NCCNc2cccc(OCCCCCCC)c2)cc1
InChIInChI=1S/C28H44N2O2/c1-3-5-7-9-11-22-31-27-18-16-25(17-19-27)29-20-21-30-26-14-13-15-28(24-26)32-23-12-10-8-6-4-2/h13-19,24,29-30H,3-12,20-23H2,1-2H3
InChIKeyRHYHHWGSRKVHSB-UHFFFAOYSA-N
XLogP7.91
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 57.91
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-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine
CID 54806834
N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54806056
N'-(3-hexoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808553
3-butoxy-N-octylaniline
CID 54800685
N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806257
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
N'-(3-ethoxyphenyl)-N-(4-propoxyphenyl)ethane-1,2-diamine
CID 54808068
N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine
CID 54809475
N-(4-fluorophenyl)-N'-(3-propoxyphenyl)ethane-1,2-diamine
CID 54805927
N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54809503

Frequently Asked Questions

What is the IUPAC name of N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine (CID 54808334) is N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine is CCCCCCCOc1ccc(NCCNc2cccc(OCCCCCCC)c2)cc1.
What is the InChIKey of N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine?
The InChIKey is RHYHHWGSRKVHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O2/c1-3-5-7-9-11-22-31-27-18-16-25(17-19-27)29-20-21-30-26-14-13-15-28(24-26)32-23-12-10-8-6-4-2/h13-19,24,29-30H,3-12,20-23H2,1-2H3.
What are the key properties of N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine?
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine has a molecular weight of 440.67 g/mol, XLogP of 7.91, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54808334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).