2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide

C14H21FN4O — CID 66055813

IUPAC2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1N1CC(O)CC1CN(C)C
InChIInChI=1S/C14H21FN4O/c1-18(2)7-10-6-11(20)8-19(10)13-4-3-9(15)5-12(13)14(16)17/h3-5,10-11,20H,6-8H2,1-2H3,(H3,16,17)
InChIKeyFZHPMLATNMYSCG-UHFFFAOYSA-N
MW280.35 g/mol
LogP0.61
Rot. Bonds4

About 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide

2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide (PubChem CID 66055813) has the molecular formula C14H21FN4O and a molecular weight of 280.35 g/mol. Its IUPAC name is 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide
PubChem CID66055813
Molecular FormulaC14H21FN4O
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)ccc1N1CC(O)CC1CN(C)C
InChIInChI=1S/C14H21FN4O/c1-18(2)7-10-6-11(20)8-19(10)13-4-3-9(15)5-12(13)14(16)17/h3-5,10-11,20H,6-8H2,1-2H3,(H3,16,17)
InChIKeyFZHPMLATNMYSCG-UHFFFAOYSA-N
XLogP0.61
TPSA76.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide?
The IUPAC name of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide (CID 66055813) is 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide.
What is the SMILES notation for 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide?
The canonical SMILES for 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(F)ccc1N1CC(O)CC1CN(C)C.
What is the InChIKey of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide?
The InChIKey is FZHPMLATNMYSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN4O/c1-18(2)7-10-6-11(20)8-19(10)13-4-3-9(15)5-12(13)14(16)17/h3-5,10-11,20H,6-8H2,1-2H3,(H3,16,17).
What are the key properties of 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide?
2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide has a molecular weight of 280.35 g/mol, XLogP of 0.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-5-fluorobenzenecarboximidamide is sourced from PubChem (CID 66055813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).