2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol

C17H20N2O2 — CID 135518236

IUPAC2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol
SMILESCCOc1cccc(O)c1/C(C)=N/NCc1ccccc1
InChIInChI=1S/C17H20N2O2/c1-3-21-16-11-7-10-15(20)17(16)13(2)19-18-12-14-8-5-4-6-9-14/h4-11,18,20H,3,12H2,1-2H3/b19-13+
InChIKeyFIPSQHGMDAYXHO-CPNJWEJPSA-N
MW284.36 g/mol
LogP3.30
Rot. Bonds6

About 2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol

2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol (PubChem CID 135518236) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol.

Molecular Properties

Compound Name2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol
PubChem CID135518236
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol
SMILESCCOc1cccc(O)c1/C(C)=N/NCc1ccccc1
InChIInChI=1S/C17H20N2O2/c1-3-21-16-11-7-10-15(20)17(16)13(2)19-18-12-14-8-5-4-6-9-14/h4-11,18,20H,3,12H2,1-2H3/b19-13+
InChIKeyFIPSQHGMDAYXHO-CPNJWEJPSA-N
XLogP3.30
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-N-(benzylamino)-C-methylcarbonimidoyl]benzene-1,3-diol
CID 135832517
N-[1-(4-methoxyphenyl)ethylideneamino]-1-phenylmethanamine
CID 137318860
2-(C,N-dimethylcarbonimidoyl)-3-[2-[1-(2-ethoxy-6-hydroxyphenyl)ethylideneamino]ethyl]phenol
CID 136656555
tert-butyl 2-ethoxy-6-hydroxybenzoate
CID 155056489
(2S)-1-(benzylamino)-3-(2-ethoxyphenoxy)propan-2-ol
CID 39424747
N-benzyl-4-(2-ethoxyphenoxy)butanamide
CID 78774394
N-benzyl-2-(2,3-diethoxyphenyl)ethanamine
CID 69362422
1-(2-ethoxy-6-methoxyphenyl)ethenol
CID 142811438
N-benzyl-N'-(2-ethoxyphenyl)propanediamide
CID 108945295
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17290759
N-[(3-ethoxyphenyl)methylideneamino]-1-phenylmethanamine
CID 110839888
N-benzyl-2-[2-(2-ethoxyphenoxy)ethoxy]ethanamine
CID 2296532

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol?
The IUPAC name of 2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol (CID 135518236) is 2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol.
What is the SMILES notation for 2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol?
The canonical SMILES for 2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol is CCOc1cccc(O)c1/C(C)=N/NCc1ccccc1.
What is the InChIKey of 2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol?
The InChIKey is FIPSQHGMDAYXHO-CPNJWEJPSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-21-16-11-7-10-15(20)17(16)13(2)19-18-12-14-8-5-4-6-9-14/h4-11,18,20H,3,12H2,1-2H3/b19-13+.
What are the key properties of 2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol?
2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol has a molecular weight of 284.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-N-(benzylamino)-C-methylcarbonimidoyl]-3-ethoxyphenol is sourced from PubChem (CID 135518236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).