4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine

C21H38N2O — CID 89150752

IUPAC4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine
SMILESCCCCCCCCCCCCOCCN(C)c1ccc(N)cc1
InChIInChI=1S/C21H38N2O/c1-3-4-5-6-7-8-9-10-11-12-18-24-19-17-23(2)21-15-13-20(22)14-16-21/h13-16H,3-12,17-19,22H2,1-2H3
InChIKeyYEWCYPIXHOSQPK-UHFFFAOYSA-N
MW334.55 g/mol
LogP5.64
Rot. Bonds15

About 4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine

4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine (PubChem CID 89150752) has the molecular formula C21H38N2O and a molecular weight of 334.55 g/mol. Its IUPAC name is 4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine
PubChem CID89150752
Molecular FormulaC21H38N2O
Molecular Weight334.55 g/mol
Exact Mass334.30
IUPAC Name4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine
SMILESCCCCCCCCCCCCOCCN(C)c1ccc(N)cc1
InChIInChI=1S/C21H38N2O/c1-3-4-5-6-7-8-9-10-11-12-18-24-19-17-23(2)21-15-13-20(22)14-16-21/h13-16H,3-12,17-19,22H2,1-2H3
InChIKeyYEWCYPIXHOSQPK-UHFFFAOYSA-N
XLogP5.64
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.55
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-N-(2-dodecoxyethyl)-4-N-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

Related Compounds

4-N-methyl-4-N-pentylbenzene-1,4-diamine
CID 28894857
4-N-(3-ethoxypropyl)-4-N-methylbenzene-1,4-diamine
CID 65175697
4-(2-heptoxyethoxy)aniline
CID 43366149
4-[2-[2-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-methylamino]benzoic acid
CID 176755063
4-N-(4-aminophenyl)-4-N-dodecylbenzene-1,4-diamine
CID 18942806
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-(2-pentoxyethoxy)aniline
CID 43274923
4-N-[2-(3-methoxypropoxy)ethyl]-4-N-propylbenzene-1,4-diamine
CID 103180403
1-N,4-N-dibutyl-1-N,4-N-dimethylbenzene-1,4-diamine
CID 18699513
pentyl 4-[hexyl(methyl)amino]benzoate
CID 139769099
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
4-N-(2-ethoxyethyl)-4-N-methylbenzene-1,2,4-triamine
CID 106751027

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine?
The IUPAC name of 4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine (CID 89150752) is 4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine?
The canonical SMILES for 4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine is CCCCCCCCCCCCOCCN(C)c1ccc(N)cc1.
What is the InChIKey of 4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine?
The InChIKey is YEWCYPIXHOSQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O/c1-3-4-5-6-7-8-9-10-11-12-18-24-19-17-23(2)21-15-13-20(22)14-16-21/h13-16H,3-12,17-19,22H2,1-2H3.
What are the key properties of 4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine?
4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine has a molecular weight of 334.55 g/mol, XLogP of 5.64, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-dodecoxyethyl)-4-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 89150752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).