N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide

C12H27N3O — CID 76911929

IUPACN'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide
SMILESCCCCCN(C(C)C)C(C)CC(N)=NO
InChIInChI=1S/C12H27N3O/c1-5-6-7-8-15(10(2)3)11(4)9-12(13)14-16/h10-11,16H,5-9H2,1-4H3,(H2,13,14)
InChIKeyBREBILVRLVWKRG-UHFFFAOYSA-N
MW229.37 g/mol
LogP2.41
Rot. Bonds8

About N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide

N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide (PubChem CID 76911929) has the molecular formula C12H27N3O and a molecular weight of 229.37 g/mol. Its IUPAC name is N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide
PubChem CID76911929
Molecular FormulaC12H27N3O
Molecular Weight229.37 g/mol
Exact Mass229.22
IUPAC NameN'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide
SMILESCCCCCN(C(C)C)C(C)CC(N)=NO
InChIInChI=1S/C12H27N3O/c1-5-6-7-8-15(10(2)3)11(4)9-12(13)14-16/h10-11,16H,5-9H2,1-4H3,(H2,13,14)
InChIKeyBREBILVRLVWKRG-UHFFFAOYSA-N
XLogP2.41
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.37
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide?
The IUPAC name of N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide (CID 76911929) is N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide.
What is the SMILES notation for N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide?
The canonical SMILES for N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide is CCCCCN(C(C)C)C(C)CC(N)=NO.
What is the InChIKey of N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide?
The InChIKey is BREBILVRLVWKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3O/c1-5-6-7-8-15(10(2)3)11(4)9-12(13)14-16/h10-11,16H,5-9H2,1-4H3,(H2,13,14).
What are the key properties of N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide?
N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide has a molecular weight of 229.37 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide is sourced from PubChem (CID 76911929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).