N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine

C23H34N2O — CID 54809475

IUPACN'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCCOc1cccc(NCCNc2c(C)cccc2C)c1
InChIInChI=1S/C23H34N2O/c1-4-5-6-7-8-17-26-22-14-10-13-21(18-22)24-15-16-25-23-19(2)11-9-12-20(23)3/h9-14,18,24-25H,4-8,15-17H2,1-3H3
InChIKeyKPZTVIKKGOIYFF-UHFFFAOYSA-N
MW354.54 g/mol
LogP6.18
Rot. Bonds12

About N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine

N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine (PubChem CID 54809475) has the molecular formula C23H34N2O and a molecular weight of 354.54 g/mol. Its IUPAC name is N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine
PubChem CID54809475
Molecular FormulaC23H34N2O
Molecular Weight354.54 g/mol
Exact Mass354.27
IUPAC NameN'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine
SMILESCCCCCCCOc1cccc(NCCNc2c(C)cccc2C)c1
InChIInChI=1S/C23H34N2O/c1-4-5-6-7-8-17-26-22-14-10-13-21(18-22)24-15-16-25-23-19(2)11-9-12-20(23)3/h9-14,18,24-25H,4-8,15-17H2,1-3H3
InChIKeyKPZTVIKKGOIYFF-UHFFFAOYSA-N
XLogP6.18
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.54
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-(2,6-dimethylphenyl)-N-(3-propoxyphenyl)ethane-1,2-diamine
CID 54810103
N'-(3-heptoxyphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54808334
N-heptyl-N'-(3-hexoxyphenyl)ethane-1,2-diamine
CID 54807056
3-butoxy-N-octylaniline
CID 54800685
2-(2,6-dimethylanilino)-N-(3-hexoxyphenyl)acetamide
CID 54818482
N-(3-hexoxyphenyl)-N'-(3-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 54808523
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
N-(4-hexoxyphenyl)-N'-(3-methoxyphenyl)ethane-1,2-diamine
CID 54806834
N-(3-hexoxyphenyl)-N',N'-dipropylethane-1,2-diamine
CID 54809503
3-butoxy-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54800729
N'-(2-ethyl-6-methylphenyl)-N-(4-heptoxyphenyl)ethane-1,2-diamine
CID 54810064

Frequently Asked Questions

What is the IUPAC name of N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine (CID 54809475) is N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine is CCCCCCCOc1cccc(NCCNc2c(C)cccc2C)c1.
What is the InChIKey of N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine?
The InChIKey is KPZTVIKKGOIYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O/c1-4-5-6-7-8-17-26-22-14-10-13-21(18-22)24-15-16-25-23-19(2)11-9-12-20(23)3/h9-14,18,24-25H,4-8,15-17H2,1-3H3.
What are the key properties of N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine?
N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine has a molecular weight of 354.54 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,6-dimethylphenyl)-N-(3-heptoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54809475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).