1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine

C8H23N5 — CID 87477888

IUPAC1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine
SMILESNCCNCCNCC(N)CCN
InChIInChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2
InChIKeyWZYMYPMHWKEIHN-UHFFFAOYSA-N
MW189.31 g/mol
LogP-2.20
Rot. Bonds9

About 1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine

1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine (PubChem CID 87477888) has the molecular formula C8H23N5 and a molecular weight of 189.31 g/mol. Its IUPAC name is 1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine.

Molecular Properties

Compound Name1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine
PubChem CID87477888
Molecular FormulaC8H23N5
Molecular Weight189.31 g/mol
Exact Mass189.20
IUPAC Name1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine
SMILESNCCNCCNCC(N)CCN
InChIInChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2
InChIKeyWZYMYPMHWKEIHN-UHFFFAOYSA-N
XLogP-2.20
TPSA102.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.31
LogP ≤ 5-2.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine?
The IUPAC name of 1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine (CID 87477888) is 1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine.
What is the SMILES notation for 1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine?
The canonical SMILES for 1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine is NCCNCCNCC(N)CCN.
What is the InChIKey of 1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine?
The InChIKey is WZYMYPMHWKEIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H23N5/c9-2-1-8(11)7-13-6-5-12-4-3-10/h8,12-13H,1-7,9-11H2.
What are the key properties of 1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine?
1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine has a molecular weight of 189.31 g/mol, XLogP of -2.20, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(2-aminoethylamino)ethyl]butane-1,2,4-triamine is sourced from PubChem (CID 87477888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).