3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide

C10H15ClN4 — CID 79840609

IUPAC3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)c1ccncc1Cl
InChIInChI=1S/C10H15ClN4/c1-7(5-10(12)13)15(2)9-3-4-14-6-8(9)11/h3-4,6-7H,5H2,1-2H3,(H3,12,13)
InChIKeyLRJXHUCTIFXYKD-UHFFFAOYSA-N
MW226.71 g/mol
LogP1.89
Rot. Bonds4

About 3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide

3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide (PubChem CID 79840609) has the molecular formula C10H15ClN4 and a molecular weight of 226.71 g/mol. Its IUPAC name is 3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide.

Molecular Properties

Compound Name3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide
PubChem CID79840609
Molecular FormulaC10H15ClN4
Molecular Weight226.71 g/mol
Exact Mass226.10
IUPAC Name3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide
SMILES[H]/N=C(\N)CC(C)N(C)c1ccncc1Cl
InChIInChI=1S/C10H15ClN4/c1-7(5-10(12)13)15(2)9-3-4-14-6-8(9)11/h3-4,6-7H,5H2,1-2H3,(H3,12,13)
InChIKeyLRJXHUCTIFXYKD-UHFFFAOYSA-N
XLogP1.89
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 51.89
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 3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide?
The IUPAC name of 3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide (CID 79840609) is 3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide.
What is the SMILES notation for 3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide?
The canonical SMILES for 3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide is [H]/N=C(\N)CC(C)N(C)c1ccncc1Cl.
What is the InChIKey of 3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide?
The InChIKey is LRJXHUCTIFXYKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4/c1-7(5-10(12)13)15(2)9-3-4-14-6-8(9)11/h3-4,6-7H,5H2,1-2H3,(H3,12,13).
What are the key properties of 3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide?
3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide has a molecular weight of 226.71 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-pyridinyl)-methylamino]butanimidamide is sourced from PubChem (CID 79840609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).