4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride

C15H17ClN2O — CID 47002447

IUPAC4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C15H16N2O.ClH/c16-15(17)14-8-6-13(7-9-14)11-18-10-12-4-2-1-3-5-12;/h1-9H,10-11H2,(H3,16,17);1H
InChIKeyNISUDWRTMUWOKG-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.11
Rot. Bonds5

About 4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride

4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride (PubChem CID 47002447) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride.

Molecular Properties

Compound Name4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride
PubChem CID47002447
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(COCc2ccccc2)cc1
InChIInChI=1S/C15H16N2O.ClH/c16-15(17)14-8-6-13(7-9-14)11-18-10-12-4-2-1-3-5-12;/h1-9H,10-11H2,(H3,16,17);1H
InChIKeyNISUDWRTMUWOKG-UHFFFAOYSA-N
XLogP3.11
TPSA59.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.11
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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Frequently Asked Questions

What is the IUPAC name of 4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride?
The IUPAC name of 4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride (CID 47002447) is 4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride.
What is the SMILES notation for 4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride?
The canonical SMILES for 4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride is Cl.[H]/N=C(\N)c1ccc(COCc2ccccc2)cc1.
What is the InChIKey of 4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride?
The InChIKey is NISUDWRTMUWOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O.ClH/c16-15(17)14-8-6-13(7-9-14)11-18-10-12-4-2-1-3-5-12;/h1-9H,10-11H2,(H3,16,17);1H.
What are the key properties of 4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride?
4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride has a molecular weight of 276.77 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylmethoxymethyl)benzenecarboximidamide;hydrochloride is sourced from PubChem (CID 47002447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).