4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine

C9H13N3 — CID 70185989

IUPAC4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine
SMILESC=C(N)CNc1ccc(N)cc1
InChIInChI=1S/C9H13N3/c1-7(10)6-12-9-4-2-8(11)3-5-9/h2-5,12H,1,6,10-11H2
InChIKeyISYRGZANPJMEFO-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.15
Rot. Bonds3

About 4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine

4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine (PubChem CID 70185989) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine
PubChem CID70185989
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine
SMILESC=C(N)CNc1ccc(N)cc1
InChIInChI=1S/C9H13N3/c1-7(10)6-12-9-4-2-8(11)3-5-9/h2-5,12H,1,6,10-11H2
InChIKeyISYRGZANPJMEFO-UHFFFAOYSA-N
XLogP1.15
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-aminoprop-2-enyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine (CID 70185989) is 4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine is C=C(N)CNc1ccc(N)cc1.
What is the InChIKey of 4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine?
The InChIKey is ISYRGZANPJMEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-7(10)6-12-9-4-2-8(11)3-5-9/h2-5,12H,1,6,10-11H2.
What are the key properties of 4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine?
4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine has a molecular weight of 163.22 g/mol, XLogP of 1.15, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-aminoprop-2-enyl)benzene-1,4-diamine is sourced from PubChem (CID 70185989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).