Tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate

C₁₇H₃₀N₄O₂ — CID 148894356

About Tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate

Tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate (PubChem CID 148894356) has the molecular formula C₁₇H₃₀N₄O₂ and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate
• PubChem CID: 148894356
• Molecular Formula: C₁₇H₃₀N₄O₂
• Molecular Weight: 322.45 g/mol
• Exact Mass: 322.24
• IUPAC Name: tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate
• SMILES: CCN(CCNC(=O)OC(C)(C)C)c1ccc(N)c(CCN)c1
• InChI: InChI=1S/C17H30N4O2/c1-5-21(11-10-20-16(22)23-17(2,3)4)14-6-7-15(19)13(12-14)8-9-18/h6-7,12H,5,8-11,18-19H2,1-4H3,(H,20,22)
• InChIKey: PFOGXTLORUAXTP-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 93.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	322.45
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate?

The IUPAC name of Tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate (CID 148894356) is tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate.

What is the SMILES notation for Tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate?

The canonical SMILES for Tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate is CCN(CCNC(=O)OC(C)(C)C)c1ccc(N)c(CCN)c1.

What is the InChIKey of Tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate?

The InChIKey is PFOGXTLORUAXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-5-21(11-10-20-16(22)23-17(2,3)4)14-6-7-15(19)13(12-14)8-9-18/h6-7,12H,5,8-11,18-19H2,1-4H3,(H,20,22).

What are the key properties of Tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate?

Tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate has a molecular weight of 322.45 g/mol, XLogP of 2.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[2-[4-amino-3-(2-aminoethyl)-N-ethylanilino]ethyl]carbamate is sourced from PubChem (CID 148894356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 148894356 — identifiers, structure, computed properties (public domain)

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