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

C20H27ClN2O — CID 54806277

IUPACN'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCOc1ccc(NCCNc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H27ClN2O/c1-2-3-4-5-15-24-20-11-9-18(10-12-20)22-13-14-23-19-8-6-7-17(21)16-19/h6-12,16,22-23H,2-5,13-15H2,1H3
InChIKeyIJODIQYGOFQFHR-UHFFFAOYSA-N
MW346.90 g/mol
LogP5.82
Rot. Bonds11

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

N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine (PubChem CID 54806277) has the molecular formula C20H27ClN2O and a molecular weight of 346.90 g/mol. Its IUPAC name is N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
PubChem CID54806277
Molecular FormulaC20H27ClN2O
Molecular Weight346.90 g/mol
Exact Mass346.18
IUPAC NameN'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCOc1ccc(NCCNc2cccc(Cl)c2)cc1
InChIInChI=1S/C20H27ClN2O/c1-2-3-4-5-15-24-20-11-9-18(10-12-20)22-13-14-23-19-8-6-7-17(21)16-19/h6-12,16,22-23H,2-5,13-15H2,1H3
InChIKeyIJODIQYGOFQFHR-UHFFFAOYSA-N
XLogP5.82
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.90
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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
N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806257
N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine
CID 54806834
N-[(3-chlorophenyl)methyl]-4-hexoxyaniline
CID 54798771
3-chloro-N-(2-octoxyethyl)aniline
CID 63506591
3-chloro-N-[4-(4-methylphenoxy)butyl]aniline
CID 82096501
N'-(3-heptoxyphenyl)-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54806056
N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
CID 54807015
3-butoxy-N-octylaniline
CID 54800685
N'-(3-hexoxyphenyl)-N-(4-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808553
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54807141

Frequently Asked Questions

What is the IUPAC name of N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine (CID 54806277) is N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine is CCCCCCOc1ccc(NCCNc2cccc(Cl)c2)cc1.
What is the InChIKey of N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine?
The InChIKey is IJODIQYGOFQFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN2O/c1-2-3-4-5-15-24-20-11-9-18(10-12-20)22-13-14-23-19-8-6-7-17(21)16-19/h6-12,16,22-23H,2-5,13-15H2,1H3.
What are the key properties of N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine?
N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine has a molecular weight of 346.90 g/mol, XLogP of 5.82, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54806277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).