4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide

C13H19N3O — CID 112625797

IUPAC4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCC(CO)C2)cc1
InChIInChI=1S/C13H19N3O/c14-13(15)12-3-1-10(2-4-12)7-16-6-5-11(8-16)9-17/h1-4,11,17H,5-9H2,(H3,14,15)
InChIKeyCODDYXHSEBKJBK-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.78
Rot. Bonds4

About 4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide

4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 112625797) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID112625797
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCC(CO)C2)cc1
InChIInChI=1S/C13H19N3O/c14-13(15)12-3-1-10(2-4-12)7-16-6-5-11(8-16)9-17/h1-4,11,17H,5-9H2,(H3,14,15)
InChIKeyCODDYXHSEBKJBK-UHFFFAOYSA-N
XLogP0.78
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.78
H-Bond Donors ≤ 53
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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Related Compounds

4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43246163
4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 61420812
3-fluoro-5-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625806
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide
CID 79175339
4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 62133576
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 61434714
4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 63170241
4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43586087
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 103496375
4-[[4-(2-hydroxyethoxy)piperidin-1-yl]methyl]benzenecarboximidamide
CID 82696529
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280
(1-benzylpyrrolidin-3-yl)methanol;hydrochloride
CID 75485238

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 112625797) is 4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCC(CO)C2)cc1.
What is the InChIKey of 4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is CODDYXHSEBKJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c14-13(15)12-3-1-10(2-4-12)7-16-6-5-11(8-16)9-17/h1-4,11,17H,5-9H2,(H3,14,15).
What are the key properties of 4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 233.31 g/mol, XLogP of 0.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 112625797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).