[3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate

C19H23N3O2 — CID 139724618

IUPAC[3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C19H23N3O2/c1-19(2,3)15-9-7-14(8-10-15)17(23)24-12-13-5-4-6-16(11-13)22-18(20)21/h4-11H,12H2,1-3H3,(H4,20,21,22)
InChIKeyROJAUOINMNXUQB-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.25
Rot. Bonds4

About [3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate

[3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate (PubChem CID 139724618) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is [3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate.

Molecular Properties

Compound Name[3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate
PubChem CID139724618
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name[3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCc2cccc(N=C(N)N)c2)cc1
InChIInChI=1S/C19H23N3O2/c1-19(2,3)15-9-7-14(8-10-15)17(23)24-12-13-5-4-6-16(11-13)22-18(20)21/h4-11H,12H2,1-3H3,(H4,20,21,22)
InChIKeyROJAUOINMNXUQB-UHFFFAOYSA-N
XLogP3.25
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate?
The IUPAC name of [3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate (CID 139724618) is [3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate.
What is the SMILES notation for [3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate?
The canonical SMILES for [3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCc2cccc(N=C(N)N)c2)cc1.
What is the InChIKey of [3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate?
The InChIKey is ROJAUOINMNXUQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-19(2,3)15-9-7-14(8-10-15)17(23)24-12-13-5-4-6-16(11-13)22-18(20)21/h4-11H,12H2,1-3H3,(H4,20,21,22).
What are the key properties of [3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate?
[3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate has a molecular weight of 325.41 g/mol, XLogP of 3.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diaminomethylideneamino)phenyl]methyl 4-tert-butylbenzoate is sourced from PubChem (CID 139724618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).