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

C21H30N2O — CID 54806257

IUPACN-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
SMILESCCCCCCOc1ccc(NCCNc2cccc(C)c2)cc1
InChIInChI=1S/C21H30N2O/c1-3-4-5-6-16-24-21-12-10-19(11-13-21)22-14-15-23-20-9-7-8-18(2)17-20/h7-13,17,22-23H,3-6,14-16H2,1-2H3
InChIKeyZCIHNXLTEFMJCE-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.48
Rot. Bonds11

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

N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine (PubChem CID 54806257) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
PubChem CID54806257
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
SMILESCCCCCCOc1ccc(NCCNc2cccc(C)c2)cc1
InChIInChI=1S/C21H30N2O/c1-3-4-5-6-16-24-21-12-10-19(11-13-21)22-14-15-23-20-9-7-8-18(2)17-20/h7-13,17,22-23H,3-6,14-16H2,1-2H3
InChIKeyZCIHNXLTEFMJCE-UHFFFAOYSA-N
XLogP5.48
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.48
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'-(3-chlorophenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806277
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
4-hexoxy-N-[2-(3-methylphenoxy)propyl]aniline
CID 54798879
N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54807141
N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
CID 54807015
3-butoxy-N-octylaniline
CID 54800685
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523
N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine
CID 54809475
N'-tert-butyl-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54806949

Frequently Asked Questions

What is the IUPAC name of N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine?
The IUPAC name of N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine (CID 54806257) is N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine is CCCCCCOc1ccc(NCCNc2cccc(C)c2)cc1.
What is the InChIKey of N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine?
The InChIKey is ZCIHNXLTEFMJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-3-4-5-6-16-24-21-12-10-19(11-13-21)22-14-15-23-20-9-7-8-18(2)17-20/h7-13,17,22-23H,3-6,14-16H2,1-2H3.
What are the key properties of N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine?
N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine has a molecular weight of 326.48 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54806257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).