3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide

C13H19ClFN3 — CID 54996527

IUPAC3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C13H19ClFN3/c1-9(2)18(7-6-13(16)17)8-10-11(14)4-3-5-12(10)15/h3-5,9H,6-8H2,1-2H3,(H3,16,17)
InChIKeyUHEWGJQZZWQWGM-UHFFFAOYSA-N
MW271.77 g/mol
LogP3.02
Rot. Bonds6

About 3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide

3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide (PubChem CID 54996527) has the molecular formula C13H19ClFN3 and a molecular weight of 271.77 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide
PubChem CID54996527
Molecular FormulaC13H19ClFN3
Molecular Weight271.77 g/mol
Exact Mass271.13
IUPAC Name3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide
SMILES[H]/N=C(\N)CCN(Cc1c(F)cccc1Cl)C(C)C
InChIInChI=1S/C13H19ClFN3/c1-9(2)18(7-6-13(16)17)8-10-11(14)4-3-5-12(10)15/h3-5,9H,6-8H2,1-2H3,(H3,16,17)
InChIKeyUHEWGJQZZWQWGM-UHFFFAOYSA-N
XLogP3.02
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-bromo-2,6-difluorophenyl)methyl-propan-2-ylamino]propanimidamide
CID 106264204
3-chloro-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 63389222
3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80678902
2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-propan-2-ylacetamide
CID 39359888
2-[(2-chloro-6-fluorophenyl)methyl-pentan-3-ylamino]ethanol
CID 62016261
3-[(2,3-difluorophenyl)methyl-methylamino]propanimidamide
CID 43658900
N-[(2-chloro-6-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)propan-2-amine
CID 79715282
3-[(3-fluoro-2-pyridinyl)-propan-2-ylamino]propanimidamide
CID 62733411
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
3-[N-[(3-chloro-2-fluorophenyl)methyl]anilino]propanimidamide
CID 102856088
2-(2,6-dichlorophenyl)ethanimidamide chloride
CID 45108783
3-[(3-bromo-4-methoxyphenyl)methyl-propan-2-ylamino]propanimidamide
CID 54996722

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide (CID 54996527) is 3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide is [H]/N=C(\N)CCN(Cc1c(F)cccc1Cl)C(C)C.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide?
The InChIKey is UHEWGJQZZWQWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3/c1-9(2)18(7-6-13(16)17)8-10-11(14)4-3-5-12(10)15/h3-5,9H,6-8H2,1-2H3,(H3,16,17).
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide?
3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide has a molecular weight of 271.77 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methyl-propan-2-ylamino]propanimidamide is sourced from PubChem (CID 54996527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).