4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine

C20H28N2O — CID 174829931

IUPAC4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(Oc2ccc(N)cc2N)c1
InChIInChI=1S/C20H28N2O/c1-19(2,3)13-7-9-15(20(4,5)6)18(11-13)23-17-10-8-14(21)12-16(17)22/h7-12H,21-22H2,1-6H3
InChIKeyTWZCXVGIGFLPHN-UHFFFAOYSA-N
MW312.46 g/mol
LogP5.24
Rot. Bonds2

About 4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine

4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine (PubChem CID 174829931) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine.

Molecular Properties

Compound Name4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine
PubChem CID174829931
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(Oc2ccc(N)cc2N)c1
InChIInChI=1S/C20H28N2O/c1-19(2,3)13-7-9-15(20(4,5)6)18(11-13)23-17-10-8-14(21)12-16(17)22/h7-12H,21-22H2,1-6H3
InChIKeyTWZCXVGIGFLPHN-UHFFFAOYSA-N
XLogP5.24
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.46
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine?
The IUPAC name of 4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine (CID 174829931) is 4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine.
What is the SMILES notation for 4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine?
The canonical SMILES for 4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine is CC(C)(C)c1ccc(C(C)(C)C)c(Oc2ccc(N)cc2N)c1.
What is the InChIKey of 4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine?
The InChIKey is TWZCXVGIGFLPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O/c1-19(2,3)13-7-9-15(20(4,5)6)18(11-13)23-17-10-8-14(21)12-16(17)22/h7-12H,21-22H2,1-6H3.
What are the key properties of 4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine?
4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine has a molecular weight of 312.46 g/mol, XLogP of 5.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-ditert-butylphenoxy)benzene-1,3-diamine is sourced from PubChem (CID 174829931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).