1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine

C13H24N4 — CID 163881804

IUPAC1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine
SMILESCCc1cc(C(C)(N)N)cc(C(N)(N)CC)c1
InChIInChI=1S/C13H24N4/c1-4-9-6-10(12(3,14)15)8-11(7-9)13(16,17)5-2/h6-8H,4-5,14-17H2,1-3H3
InChIKeyPTWLLDIYTCTGQY-UHFFFAOYSA-N
MW236.36 g/mol
LogP0.82
Rot. Bonds4

About 1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine

1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine (PubChem CID 163881804) has the molecular formula C13H24N4 and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine.

Molecular Properties

Compound Name1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine
PubChem CID163881804
Molecular FormulaC13H24N4
Molecular Weight236.36 g/mol
Exact Mass236.20
IUPAC Name1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine
SMILESCCc1cc(C(C)(N)N)cc(C(N)(N)CC)c1
InChIInChI=1S/C13H24N4/c1-4-9-6-10(12(3,14)15)8-11(7-9)13(16,17)5-2/h6-8H,4-5,14-17H2,1-3H3
InChIKeyPTWLLDIYTCTGQY-UHFFFAOYSA-N
XLogP0.82
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 50.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine?
The IUPAC name of 1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine (CID 163881804) is 1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine.
What is the SMILES notation for 1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine?
The canonical SMILES for 1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine is CCc1cc(C(C)(N)N)cc(C(N)(N)CC)c1.
What is the InChIKey of 1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine?
The InChIKey is PTWLLDIYTCTGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4/c1-4-9-6-10(12(3,14)15)8-11(7-9)13(16,17)5-2/h6-8H,4-5,14-17H2,1-3H3.
What are the key properties of 1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine?
1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine has a molecular weight of 236.36 g/mol, XLogP of 0.82, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,1-diaminoethyl)-5-ethylphenyl]propane-1,1-diamine is sourced from PubChem (CID 163881804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).