N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine

C21H30N2O — CID 54805567

IUPACN-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine
SMILESCCCCOc1ccccc1NCCNc1c(C)cc(C)cc1C
InChIInChI=1S/C21H30N2O/c1-5-6-13-24-20-10-8-7-9-19(20)22-11-12-23-21-17(3)14-16(2)15-18(21)4/h7-10,14-15,22-23H,5-6,11-13H2,1-4H3
InChIKeyKGEQNUDLUAKBSP-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.31
Rot. Bonds9

About N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine

N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine (PubChem CID 54805567) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine
PubChem CID54805567
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC NameN-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine
SMILESCCCCOc1ccccc1NCCNc1c(C)cc(C)cc1C
InChIInChI=1S/C21H30N2O/c1-5-6-13-24-20-10-8-7-9-19(20)22-11-12-23-21-17(3)14-16(2)15-18(21)4/h7-10,14-15,22-23H,5-6,11-13H2,1-4H3
InChIKeyKGEQNUDLUAKBSP-UHFFFAOYSA-N
XLogP5.31
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-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

N-(2-phenylmethoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 54805607
2-butoxy-N-[2-(3,5-dimethylphenoxy)ethyl]aniline
CID 54801700
N'-(2-butoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 54806850
N'-(2-butoxyphenyl)-N-ethylethane-1,2-diamine
CID 54808133
N-(2-propan-2-yloxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine
CID 54805651
4-(2-butoxyanilino)butan-1-ol
CID 54803446
2-butoxy-N-[2-(2-chlorophenoxy)ethyl]aniline
CID 54801671
N'-(2-butoxyphenyl)-N-(4-hexoxyphenyl)ethane-1,2-diamine
CID 54808512
2-butoxy-N-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentyl]aniline
CID 54855832
N'-(2-butoxyphenyl)-N-cyclohexylethane-1,2-diamine
CID 54809931
2-ethoxy-N-[4-(2-methylphenoxy)butyl]aniline
CID 82096107
2-butoxy-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 54801636

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine?
The IUPAC name of N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine (CID 54805567) is N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine is CCCCOc1ccccc1NCCNc1c(C)cc(C)cc1C.
What is the InChIKey of N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine?
The InChIKey is KGEQNUDLUAKBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-5-6-13-24-20-10-8-7-9-19(20)22-11-12-23-21-17(3)14-16(2)15-18(21)4/h7-10,14-15,22-23H,5-6,11-13H2,1-4H3.
What are the key properties of N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine?
N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine has a molecular weight of 326.48 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyphenyl)-N'-(2,4,6-trimethylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 54805567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).