1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine

C20H28N2 — CID 39415951

IUPAC1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
SMILESCCN(CC)c1ccc(Cc2ccc(C(C)C)cc2)cc1N
InChIInChI=1S/C20H28N2/c1-5-22(6-2)20-12-9-17(14-19(20)21)13-16-7-10-18(11-8-16)15(3)4/h7-12,14-15H,5-6,13,21H2,1-4H3
InChIKeyLTLFGDITDOEPDF-UHFFFAOYSA-N
MW296.46 g/mol
LogP4.83
Rot. Bonds6

About 1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine

1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine (PubChem CID 39415951) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
PubChem CID39415951
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
SMILESCCN(CC)c1ccc(Cc2ccc(C(C)C)cc2)cc1N
InChIInChI=1S/C20H28N2/c1-5-22(6-2)20-12-9-17(14-19(20)21)13-16-7-10-18(11-8-16)15(3)4/h7-12,14-15H,5-6,13,21H2,1-4H3
InChIKeyLTLFGDITDOEPDF-UHFFFAOYSA-N
XLogP4.83
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
The IUPAC name of 1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine (CID 39415951) is 1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
The canonical SMILES for 1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine is CCN(CC)c1ccc(Cc2ccc(C(C)C)cc2)cc1N.
What is the InChIKey of 1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
The InChIKey is LTLFGDITDOEPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-5-22(6-2)20-12-9-17(14-19(20)21)13-16-7-10-18(11-8-16)15(3)4/h7-12,14-15H,5-6,13,21H2,1-4H3.
What are the key properties of 1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine?
1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine has a molecular weight of 296.46 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 39415951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).