propyl N-[amino-(4-aminophenyl)methylidene]carbamate

C11H15N3O2 — CID 142339281

IUPACpropyl N-[amino-(4-aminophenyl)methylidene]carbamate
SMILESCCCOC(=O)N=C(N)c1ccc(N)cc1
InChIInChI=1S/C11H15N3O2/c1-2-7-16-11(15)14-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7,12H2,1H3,(H2,13,14,15)
InChIKeyHWRCHYMRNAHZDH-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.52
Rot. Bonds3

About propyl N-[amino-(4-aminophenyl)methylidene]carbamate

propyl N-[amino-(4-aminophenyl)methylidene]carbamate (PubChem CID 142339281) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is propyl N-[amino-(4-aminophenyl)methylidene]carbamate.

Molecular Properties

Compound Namepropyl N-[amino-(4-aminophenyl)methylidene]carbamate
PubChem CID142339281
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Namepropyl N-[amino-(4-aminophenyl)methylidene]carbamate
SMILESCCCOC(=O)N=C(N)c1ccc(N)cc1
InChIInChI=1S/C11H15N3O2/c1-2-7-16-11(15)14-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7,12H2,1H3,(H2,13,14,15)
InChIKeyHWRCHYMRNAHZDH-UHFFFAOYSA-N
XLogP1.52
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 propyl N-[amino-(4-aminophenyl)methylidene]carbamate?
The IUPAC name of propyl N-[amino-(4-aminophenyl)methylidene]carbamate (CID 142339281) is propyl N-[amino-(4-aminophenyl)methylidene]carbamate.
What is the SMILES notation for propyl N-[amino-(4-aminophenyl)methylidene]carbamate?
The canonical SMILES for propyl N-[amino-(4-aminophenyl)methylidene]carbamate is CCCOC(=O)N=C(N)c1ccc(N)cc1.
What is the InChIKey of propyl N-[amino-(4-aminophenyl)methylidene]carbamate?
The InChIKey is HWRCHYMRNAHZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-2-7-16-11(15)14-10(13)8-3-5-9(12)6-4-8/h3-6H,2,7,12H2,1H3,(H2,13,14,15).
What are the key properties of propyl N-[amino-(4-aminophenyl)methylidene]carbamate?
propyl N-[amino-(4-aminophenyl)methylidene]carbamate has a molecular weight of 221.26 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[amino-(4-aminophenyl)methylidene]carbamate is sourced from PubChem (CID 142339281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).