4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline

C17H17ClN2O — CID 57203925

IUPAC4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline
SMILESNc1ccc(CONC(=C2CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClN2O/c18-15-7-5-14(6-8-15)17(13-3-4-13)20-21-11-12-1-9-16(19)10-2-12/h1-2,5-10,20H,3-4,11,19H2
InChIKeyKETPBNOVXINEMT-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.15
Rot. Bonds5

About 4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline

4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline (PubChem CID 57203925) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline.

Molecular Properties

Compound Name4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline
PubChem CID57203925
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline
SMILESNc1ccc(CONC(=C2CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClN2O/c18-15-7-5-14(6-8-15)17(13-3-4-13)20-21-11-12-1-9-16(19)10-2-12/h1-2,5-10,20H,3-4,11,19H2
InChIKeyKETPBNOVXINEMT-UHFFFAOYSA-N
XLogP4.15
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline?
The IUPAC name of 4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline (CID 57203925) is 4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline.
What is the SMILES notation for 4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline?
The canonical SMILES for 4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline is Nc1ccc(CONC(=C2CC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline?
The InChIKey is KETPBNOVXINEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O/c18-15-7-5-14(6-8-15)17(13-3-4-13)20-21-11-12-1-9-16(19)10-2-12/h1-2,5-10,20H,3-4,11,19H2.
What are the key properties of 4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline?
4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline has a molecular weight of 300.79 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4-chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline is sourced from PubChem (CID 57203925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).