2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide

C16H17ClN2O — CID 169368212

IUPAC2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide
SMILESCc1ccc(COc2ccc(/N=C(/N)CCl)cc2)cc1
InChIInChI=1S/C16H17ClN2O/c1-12-2-4-13(5-3-12)11-20-15-8-6-14(7-9-15)19-16(18)10-17/h2-9H,10-11H2,1H3,(H2,18,19)
InChIKeyCUAJPXSRIRRPAF-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.80
Rot. Bonds5

About 2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide

2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide (PubChem CID 169368212) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide
PubChem CID169368212
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide
SMILESCc1ccc(COc2ccc(/N=C(/N)CCl)cc2)cc1
InChIInChI=1S/C16H17ClN2O/c1-12-2-4-13(5-3-12)11-20-15-8-6-14(7-9-15)19-16(18)10-17/h2-9H,10-11H2,1H3,(H2,18,19)
InChIKeyCUAJPXSRIRRPAF-UHFFFAOYSA-N
XLogP3.80
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide (CID 169368212) is 2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide is Cc1ccc(COc2ccc(/N=C(/N)CCl)cc2)cc1.
What is the InChIKey of 2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide?
The InChIKey is CUAJPXSRIRRPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-12-2-4-13(5-3-12)11-20-15-8-6-14(7-9-15)19-16(18)10-17/h2-9H,10-11H2,1H3,(H2,18,19).
What are the key properties of 2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide?
2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide has a molecular weight of 288.78 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-[(4-methylphenyl)methoxy]phenyl]ethanimidamide is sourced from PubChem (CID 169368212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).