4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine

C13H22N2O — CID 21276622

IUPAC4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine
SMILESCCCCON(CC)c1ccc(N)c(C)c1
InChIInChI=1S/C13H22N2O/c1-4-6-9-16-15(5-2)12-7-8-13(14)11(3)10-12/h7-8,10H,4-6,9,14H2,1-3H3
InChIKeyCVNHGLROTIGXFA-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.14
Rot. Bonds6

About 4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine

4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine (PubChem CID 21276622) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine
PubChem CID21276622
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine
SMILESCCCCON(CC)c1ccc(N)c(C)c1
InChIInChI=1S/C13H22N2O/c1-4-6-9-16-15(5-2)12-7-8-13(14)11(3)10-12/h7-8,10H,4-6,9,14H2,1-3H3
InChIKeyCVNHGLROTIGXFA-UHFFFAOYSA-N
XLogP3.14
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine (CID 21276622) is 4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine is CCCCON(CC)c1ccc(N)c(C)c1.
What is the InChIKey of 4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine?
The InChIKey is CVNHGLROTIGXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-6-9-16-15(5-2)12-7-8-13(14)11(3)10-12/h7-8,10H,4-6,9,14H2,1-3H3.
What are the key properties of 4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine?
4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine has a molecular weight of 222.33 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butoxy-4-N-ethyl-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 21276622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).