tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate

C15H32N4O2 — CID 109377412

IUPACtert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CC/N=C(\N)NC(C)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H32N4O2/c1-7-10-19(14(20)21-15(4,5)6)11-9-17-13(16)18-12(3)8-2/h12H,7-11H2,1-6H3,(H3,16,17,18)
InChIKeyYINQOYOJKSDHDU-UHFFFAOYSA-N
MW300.45 g/mol
LogP2.34
Rot. Bonds7

About tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate

tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate (PubChem CID 109377412) has the molecular formula C15H32N4O2 and a molecular weight of 300.45 g/mol. Its IUPAC name is tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate
PubChem CID109377412
Molecular FormulaC15H32N4O2
Molecular Weight300.45 g/mol
Exact Mass300.25
IUPAC Nametert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate
SMILESCCCN(CC/N=C(\N)NC(C)CC)C(=O)OC(C)(C)C
InChIInChI=1S/C15H32N4O2/c1-7-10-19(14(20)21-15(4,5)6)11-9-17-13(16)18-12(3)8-2/h12H,7-11H2,1-6H3,(H3,16,17,18)
InChIKeyYINQOYOJKSDHDU-UHFFFAOYSA-N
XLogP2.34
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.45
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate (CID 109377412) is tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate is CCCN(CC/N=C(\N)NC(C)CC)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate?
The InChIKey is YINQOYOJKSDHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32N4O2/c1-7-10-19(14(20)21-15(4,5)6)11-9-17-13(16)18-12(3)8-2/h12H,7-11H2,1-6H3,(H3,16,17,18).
What are the key properties of tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate?
tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate has a molecular weight of 300.45 g/mol, XLogP of 2.34, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[amino-(butan-2-ylamino)methylidene]amino]ethyl]-N-propylcarbamate is sourced from PubChem (CID 109377412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).