4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine

C20H28N2 — CID 89079895

IUPAC4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine
SMILESCC(Cc1ccc(Nc2ccc(N)cc2)cc1)CC(C)(C)C
InChIInChI=1S/C20H28N2/c1-15(14-20(2,3)4)13-16-5-9-18(10-6-16)22-19-11-7-17(21)8-12-19/h5-12,15,22H,13-14,21H2,1-4H3
InChIKeyPNPOMPURUJJJRR-UHFFFAOYSA-N
MW296.46 g/mol
LogP5.63
Rot. Bonds5

About 4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine

4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine (PubChem CID 89079895) has the molecular formula C20H28N2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine
PubChem CID89079895
Molecular FormulaC20H28N2
Molecular Weight296.46 g/mol
Exact Mass296.23
IUPAC Name4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine
SMILESCC(Cc1ccc(Nc2ccc(N)cc2)cc1)CC(C)(C)C
InChIInChI=1S/C20H28N2/c1-15(14-20(2,3)4)13-16-5-9-18(10-6-16)22-19-11-7-17(21)8-12-19/h5-12,15,22H,13-14,21H2,1-4H3
InChIKeyPNPOMPURUJJJRR-UHFFFAOYSA-N
XLogP5.63
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.46
LogP ≤ 55.63
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine (CID 89079895) is 4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine is CC(Cc1ccc(Nc2ccc(N)cc2)cc1)CC(C)(C)C.
What is the InChIKey of 4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine?
The InChIKey is PNPOMPURUJJJRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2/c1-15(14-20(2,3)4)13-16-5-9-18(10-6-16)22-19-11-7-17(21)8-12-19/h5-12,15,22H,13-14,21H2,1-4H3.
What are the key properties of 4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine?
4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine has a molecular weight of 296.46 g/mol, XLogP of 5.63, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(2,4,4-trimethylpentyl)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 89079895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).