1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine

C26H34N2 — CID 143284879

IUPAC1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine
SMILESCCc1cc(C(C)C)cc(C(C)C)c1.Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C14H22.C12H12N2/c1-6-12-7-13(10(2)3)9-14(8-12)11(4)5;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h7-11H,6H2,1-5H3;1-9,14H,13H2
InChIKeyXCKOBJQWTBFPHH-UHFFFAOYSA-N
MW374.57 g/mol
LogP7.51
Rot. Bonds5

About 1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine

1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine (PubChem CID 143284879) has the molecular formula C26H34N2 and a molecular weight of 374.57 g/mol. Its IUPAC name is 1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine
PubChem CID143284879
Molecular FormulaC26H34N2
Molecular Weight374.57 g/mol
Exact Mass374.27
IUPAC Name1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine
SMILESCCc1cc(C(C)C)cc(C(C)C)c1.Nc1ccc(Nc2ccccc2)cc1
InChIInChI=1S/C14H22.C12H12N2/c1-6-12-7-13(10(2)3)9-14(8-12)11(4)5;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h7-11H,6H2,1-5H3;1-9,14H,13H2
InChIKeyXCKOBJQWTBFPHH-UHFFFAOYSA-N
XLogP7.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-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 1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine?
The IUPAC name of 1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine (CID 143284879) is 1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine.
What is the SMILES notation for 1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine?
The canonical SMILES for 1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine is CCc1cc(C(C)C)cc(C(C)C)c1.Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of 1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine?
The InChIKey is XCKOBJQWTBFPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C12H12N2/c1-6-12-7-13(10(2)3)9-14(8-12)11(4)5;13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h7-11H,6H2,1-5H3;1-9,14H,13H2.
What are the key properties of 1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine?
1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine has a molecular weight of 374.57 g/mol, XLogP of 7.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3,5-di(propan-2-yl)benzene;4-N-phenylbenzene-1,4-diamine is sourced from PubChem (CID 143284879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).