N,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine

C29H39N5 — CID 67745072

IUPACN,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine
SMILESCCc1cccc(N2CCN=C2N)c1.CCc1cccc(NCCNc2cccc(CC)c2)c1
InChIInChI=1S/C18H24N2.C11H15N3/c1-3-15-7-5-9-17(13-15)19-11-12-20-18-10-6-8-16(4-2)14-18;1-2-9-4-3-5-10(8-9)14-7-6-13-11(14)12/h5-10,13-14,19-20H,3-4,11-12H2,1-2H3;3-5,8H,2,6-7H2,1H3,(H2,12,13)
InChIKeyFGNKIHDANCEUSD-UHFFFAOYSA-N
MW457.67 g/mol
LogP5.72
Rot. Bonds9

About N,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine

N,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine (PubChem CID 67745072) has the molecular formula C29H39N5 and a molecular weight of 457.67 g/mol. Its IUPAC name is N,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine.

Molecular Properties

Compound NameN,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine
PubChem CID67745072
Molecular FormulaC29H39N5
Molecular Weight457.67 g/mol
Exact Mass457.32
IUPAC NameN,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine
SMILESCCc1cccc(N2CCN=C2N)c1.CCc1cccc(NCCNc2cccc(CC)c2)c1
InChIInChI=1S/C18H24N2.C11H15N3/c1-3-15-7-5-9-17(13-15)19-11-12-20-18-10-6-8-16(4-2)14-18;1-2-9-4-3-5-10(8-9)14-7-6-13-11(14)12/h5-10,13-14,19-20H,3-4,11-12H2,1-2H3;3-5,8H,2,6-7H2,1H3,(H2,12,13)
InChIKeyFGNKIHDANCEUSD-UHFFFAOYSA-N
XLogP5.72
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.67
LogP ≤ 55.72
H-Bond Donors ≤ 53
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 N,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine?
The IUPAC name of N,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine (CID 67745072) is N,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine.
What is the SMILES notation for N,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine?
The canonical SMILES for N,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine is CCc1cccc(N2CCN=C2N)c1.CCc1cccc(NCCNc2cccc(CC)c2)c1.
What is the InChIKey of N,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine?
The InChIKey is FGNKIHDANCEUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2.C11H15N3/c1-3-15-7-5-9-17(13-15)19-11-12-20-18-10-6-8-16(4-2)14-18;1-2-9-4-3-5-10(8-9)14-7-6-13-11(14)12/h5-10,13-14,19-20H,3-4,11-12H2,1-2H3;3-5,8H,2,6-7H2,1H3,(H2,12,13).
What are the key properties of N,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine?
N,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine has a molecular weight of 457.67 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(3-ethylphenyl)ethane-1,2-diamine;1-(3-ethylphenyl)-4,5-dihydroimidazol-2-amine is sourced from PubChem (CID 67745072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).