3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide

C12H27N3O2 — CID 54998151

IUPAC3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide
SMILESCCCCOCCN(CC/C(N)=N/O)C(C)C
InChIInChI=1S/C12H27N3O2/c1-4-5-9-17-10-8-15(11(2)3)7-6-12(13)14-16/h11,16H,4-10H2,1-3H3,(H2,13,14)
InChIKeyZMPWXMZDKSFDLU-UHFFFAOYSA-N
MW245.37 g/mol
LogP1.65
Rot. Bonds10

About 3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide

3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide (PubChem CID 54998151) has the molecular formula C12H27N3O2 and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide
PubChem CID54998151
Molecular FormulaC12H27N3O2
Molecular Weight245.37 g/mol
Exact Mass245.21
IUPAC Name3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide
SMILESCCCCOCCN(CC/C(N)=N/O)C(C)C
InChIInChI=1S/C12H27N3O2/c1-4-5-9-17-10-8-15(11(2)3)7-6-12(13)14-16/h11,16H,4-10H2,1-3H3,(H2,13,14)
InChIKeyZMPWXMZDKSFDLU-UHFFFAOYSA-N
XLogP1.65
TPSA71.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide (CID 54998151) is 3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide is CCCCOCCN(CC/C(N)=N/O)C(C)C.
What is the InChIKey of 3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide?
The InChIKey is ZMPWXMZDKSFDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O2/c1-4-5-9-17-10-8-15(11(2)3)7-6-12(13)14-16/h11,16H,4-10H2,1-3H3,(H2,13,14).
What are the key properties of 3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide?
3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide has a molecular weight of 245.37 g/mol, XLogP of 1.65, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-butoxyethyl(propan-2-yl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 54998151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).