4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide

C15H23N3O2 — CID 102781528

IUPAC4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCN2CCC(C)C2CO)cc1
InChIInChI=1S/C15H23N3O2/c1-11-6-7-18(14(11)10-19)8-9-20-13-4-2-12(3-5-13)15(16)17/h2-5,11,14,19H,6-10H2,1H3,(H3,16,17)
InChIKeyDYDLKLVYGPTSEY-UHFFFAOYSA-N
MW277.37 g/mol
LogP1.05
Rot. Bonds6

About 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide

4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide (PubChem CID 102781528) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide.

Molecular Properties

Compound Name4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide
PubChem CID102781528
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(OCCN2CCC(C)C2CO)cc1
InChIInChI=1S/C15H23N3O2/c1-11-6-7-18(14(11)10-19)8-9-20-13-4-2-12(3-5-13)15(16)17/h2-5,11,14,19H,6-10H2,1H3,(H3,16,17)
InChIKeyDYDLKLVYGPTSEY-UHFFFAOYSA-N
XLogP1.05
TPSA82.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.05
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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Related Compounds

[1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-3-methylpyrrolidin-2-yl]methanol
CID 102778148
3-fluoro-5-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 102781535
4-[2-(2,6-dimethylmorpholin-4-yl)ethoxy]benzenecarboximidamide
CID 61299819
4-[2-(3-methoxypiperidin-1-yl)ethoxy]benzenecarboximidamide
CID 102958539
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propanimidamide
CID 102781514
4-[2-(4-methyl-1,4-diazepan-1-yl)ethoxy]benzenecarboximidamide
CID 61301165
[3-methyl-1-[2-(3-methylphenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 102788914
4-butoxybenzenecarboximidamide
CID 3015454
[1-[2-[3-(aminomethyl)phenoxy]ethyl]-3-methylpyrrolidin-2-yl]methanol
CID 102778067
[3-methyl-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-yl]methanol
CID 102788406
4-[3-(4-carbamimidoylphenoxy)propoxy]benzenecarboximidamide;hydrochloride
CID 44573593
4-[5-(4-carbamimidoylphenoxy)pentoxy]benzenecarboximidamide;dihydrochloride
CID 10431865

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide?
The IUPAC name of 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide (CID 102781528) is 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide.
What is the SMILES notation for 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide?
The canonical SMILES for 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide is [H]/N=C(\N)c1ccc(OCCN2CCC(C)C2CO)cc1.
What is the InChIKey of 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide?
The InChIKey is DYDLKLVYGPTSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-11-6-7-18(14(11)10-19)8-9-20-13-4-2-12(3-5-13)15(16)17/h2-5,11,14,19H,6-10H2,1H3,(H3,16,17).
What are the key properties of 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide?
4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide has a molecular weight of 277.37 g/mol, XLogP of 1.05, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethoxy]benzenecarboximidamide is sourced from PubChem (CID 102781528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).