2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide

C14H21N3O — CID 43590347

IUPAC2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN1CCCC(CO)C1
InChIInChI=1S/C14H21N3O/c15-14(16)13-6-2-1-5-12(13)9-17-7-3-4-11(8-17)10-18/h1-2,5-6,11,18H,3-4,7-10H2,(H3,15,16)
InChIKeyPXSTUSUCNNEXGR-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.17
Rot. Bonds4

About 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide

2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 43590347) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
PubChem CID43590347
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CN1CCCC(CO)C1
InChIInChI=1S/C14H21N3O/c15-14(16)13-6-2-1-5-12(13)9-17-7-3-4-11(8-17)10-18/h1-2,5-6,11,18H,3-4,7-10H2,(H3,15,16)
InChIKeyPXSTUSUCNNEXGR-UHFFFAOYSA-N
XLogP1.17
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.17
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

2-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 64599345
methyl 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 82969171
[(3S)-1-[(2-bromophenyl)methyl]piperidin-3-yl]methanol
CID 40514210
2-[(2-methylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 60974617
2-fluoro-3-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 107117747
2-[(3,5-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708467
2-[(4-phenylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 24705262
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278
2-[2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]phenyl]acetohydrazide
CID 115465290
2-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzohydrazide
CID 112629323
2-[(4-hydroxy-4-methylazepan-1-yl)methyl]benzenecarboximidamide
CID 107404843
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625797

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide (CID 43590347) is 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1CN1CCCC(CO)C1.
What is the InChIKey of 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is PXSTUSUCNNEXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c15-14(16)13-6-2-1-5-12(13)9-17-7-3-4-11(8-17)10-18/h1-2,5-6,11,18H,3-4,7-10H2,(H3,15,16).
What are the key properties of 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide?
2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 247.34 g/mol, XLogP of 1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 43590347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).