N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine

C24H36N2O — CID 54810064

IUPACN'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCCOc1ccc(NCCNc2c(C)cccc2CC)cc1
InChIInChI=1S/C24H36N2O/c1-4-6-7-8-9-19-27-23-15-13-22(14-16-23)25-17-18-26-24-20(3)11-10-12-21(24)5-2/h10-16,25-26H,4-9,17-19H2,1-3H3
InChIKeyHFRPANOMEVIMJK-UHFFFAOYSA-N
MW368.57 g/mol
LogP6.43
Rot. Bonds13

About N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine

N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine (PubChem CID 54810064) has the molecular formula C24H36N2O and a molecular weight of 368.57 g/mol. Its IUPAC name is N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
PubChem CID54810064
Molecular FormulaC24H36N2O
Molecular Weight368.57 g/mol
Exact Mass368.28
IUPAC NameN'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCCOc1ccc(NCCNc2c(C)cccc2CC)cc1
InChIInChI=1S/C24H36N2O/c1-4-6-7-8-9-19-27-23-15-13-22(14-16-23)25-17-18-26-24-20(3)11-10-12-21(24)5-2/h10-16,25-26H,4-9,17-19H2,1-3H3
InChIKeyHFRPANOMEVIMJK-UHFFFAOYSA-N
XLogP6.43
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 56.43
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

4-hexoxy-N-[2-(2-methylphenyl)ethyl]aniline
CID 54798890
2-ethyl-N-[3-(4-ethylphenoxy)propyl]-6-methylaniline
CID 82096293
N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine
CID 54809475
4-hexoxy-N-[(2-methylphenyl)methyl]aniline
CID 54798876
N-(4-hexoxyphenyl)-N'-(3-methylphenyl)ethane-1,2-diamine
CID 54806257
2-ethyl-6-methyl-N-(4-propoxyphenyl)aniline
CID 139620226
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
2-ethyl-6-methyl-N-[4-(3-methylphenoxy)butyl]aniline
CID 82096296
N'-(4-heptoxyphenyl)-N-heptylethane-1,2-diamine
CID 54807015
N-butyl-N'-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54807141
N-butyl-N'-(2-ethyl-6-methylphenyl)ethane-1,2-diamine
CID 54807025
2-ethyl-6-methyl-N-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]aniline
CID 54798412

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine (CID 54810064) is N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine is CCCCCCCOc1ccc(NCCNc2c(C)cccc2CC)cc1.
What is the InChIKey of N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine?
The InChIKey is HFRPANOMEVIMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O/c1-4-6-7-8-9-19-27-23-15-13-22(14-16-23)25-17-18-26-24-20(3)11-10-12-21(24)5-2/h10-16,25-26H,4-9,17-19H2,1-3H3.
What are the key properties of N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine?
N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine has a molecular weight of 368.57 g/mol, XLogP of 6.43, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54810064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).