4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine

C9H16N4 — CID 151839245

IUPAC4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine
SMILESNCCNc1ccc(N)c(CN)c1
InChIInChI=1S/C9H16N4/c10-3-4-13-8-1-2-9(12)7(5-8)6-11/h1-2,5,13H,3-4,6,10-12H2
InChIKeySGHSJPANCGWPHW-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.10
Rot. Bonds4

About 4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine

4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine (PubChem CID 151839245) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine
PubChem CID151839245
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine
SMILESNCCNc1ccc(N)c(CN)c1
InChIInChI=1S/C9H16N4/c10-3-4-13-8-1-2-9(12)7(5-8)6-11/h1-2,5,13H,3-4,6,10-12H2
InChIKeySGHSJPANCGWPHW-UHFFFAOYSA-N
XLogP0.10
TPSA90.09 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine (CID 151839245) is 4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine is NCCNc1ccc(N)c(CN)c1.
What is the InChIKey of 4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine?
The InChIKey is SGHSJPANCGWPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c10-3-4-13-8-1-2-9(12)7(5-8)6-11/h1-2,5,13H,3-4,6,10-12H2.
What are the key properties of 4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine?
4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine has a molecular weight of 180.25 g/mol, XLogP of 0.10, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-aminoethyl)-2-(aminomethyl)benzene-1,4-diamine is sourced from PubChem (CID 151839245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).