3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride

C16H19ClN2O3 — CID 87903008

IUPAC3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride
SMILESCc1cc(O)cc(OCCc2ccc(N)cc2/C=N\O)c1.Cl
InChIInChI=1S/C16H18N2O3.ClH/c1-11-6-15(19)9-16(7-11)21-5-4-12-2-3-14(17)8-13(12)10-18-20;/h2-3,6-10,19-20H,4-5,17H2,1H3;1H/b18-10-;
InChIKeyQIZXEPLSLSARND-LFYAFSDUSA-N
MW322.79 g/mol
LogP3.13
Rot. Bonds5

About 3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride

3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride (PubChem CID 87903008) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is 3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride.

Molecular Properties

Compound Name3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride
PubChem CID87903008
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Name3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride
SMILESCc1cc(O)cc(OCCc2ccc(N)cc2/C=N\O)c1.Cl
InChIInChI=1S/C16H18N2O3.ClH/c1-11-6-15(19)9-16(7-11)21-5-4-12-2-3-14(17)8-13(12)10-18-20;/h2-3,6-10,19-20H,4-5,17H2,1H3;1H/b18-10-;
InChIKeyQIZXEPLSLSARND-LFYAFSDUSA-N
XLogP3.13
TPSA88.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride?
The IUPAC name of 3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride (CID 87903008) is 3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride.
What is the SMILES notation for 3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride?
The canonical SMILES for 3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride is Cc1cc(O)cc(OCCc2ccc(N)cc2/C=N\O)c1.Cl.
What is the InChIKey of 3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride?
The InChIKey is QIZXEPLSLSARND-LFYAFSDUSA-N. The full InChI is InChI=1S/C16H18N2O3.ClH/c1-11-6-15(19)9-16(7-11)21-5-4-12-2-3-14(17)8-13(12)10-18-20;/h2-3,6-10,19-20H,4-5,17H2,1H3;1H/b18-10-;.
What are the key properties of 3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride?
3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride has a molecular weight of 322.79 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-amino-2-[(Z)-hydroxyiminomethyl]phenyl]ethoxy]-5-methylphenol;hydrochloride is sourced from PubChem (CID 87903008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).