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

C17H17ClN2O — CID 54230357

IUPAC4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline
SMILESNc1ccc(CON=C(c2ccc(Cl)cc2)C2CC2)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/h1-2,5-10,13H,3-4,11,19H2
InChIKeyQIUXDKQULXXHIG-UHFFFAOYSA-N
MW300.79 g/mol
LogP4.25
Rot. Bonds5

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

4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline (PubChem CID 54230357) has the molecular formula C17H17ClN2O and a molecular weight of 300.79 g/mol. Its IUPAC name is 4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline.

Molecular Properties

Compound Name4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline
PubChem CID54230357
Molecular FormulaC17H17ClN2O
Molecular Weight300.79 g/mol
Exact Mass300.10
IUPAC Name4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline
SMILESNc1ccc(CON=C(c2ccc(Cl)cc2)C2CC2)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/h1-2,5-10,13H,3-4,11,19H2
InChIKeyQIUXDKQULXXHIG-UHFFFAOYSA-N
XLogP4.25
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.79
LogP ≤ 54.25
H-Bond Donors ≤ 51
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E,Z)-4-chlorophenyl(cyclopropyl)ketone O-(4-nitrophenylmethyl)oxime
CID 5933802
5-(4-Chlorophenyl)-3-(4-nitrophenyl)-4,5-dihydroisoxazole
CID 76309615
1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-nitrophenyl)methoxy]methanimine
CID 2738128
4-[3-(4-Chlorophenyl)-5-trifluoromethyl-4,5-dihydroisoxazol-5-yl]-2-methylaniline
CID 69717085
4-[3-(4-Chlorophenyl)-5-heptafluoropropyl-4,5-dihydroisoxazol-5-yl]-2-methylaniline
CID 86601554
4-chloro-2-[(E)-C-ethyl-N-[(4-fluorophenyl)methoxy]carbonimidoyl]aniline
CID 89246123
N-[2-[(E)-N-[(4-chlorophenyl)methoxy]-C-propan-2-ylcarbonimidoyl]-4-methylphenyl]-1,1,1-trifluoromethanesulfonamide
CID 143205653
(Z)-1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-nitrophenyl)methoxy]methanimine
CID 5702981
1-(4-chlorophenyl)-1-cyclopropyl-N-[(4-isocyanatophenyl)methoxy]methanimine
CID 54410528
1-(4-chlorophenyl)-1-cyclopropylidene-N-[(4-nitrophenyl)methoxy]methanamine
CID 56629605
1-(4-chlorophenyl)-1-cyclopropylidene-N-[(4-isocyanatophenyl)methoxy]methanamine
CID 57181194
4-[[[(4-Chlorophenyl)-cyclopropylidenemethyl]amino]oxymethyl]aniline
CID 57203925

Frequently Asked Questions

What is the IUPAC name of 4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline?
The IUPAC name of 4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline (CID 54230357) is 4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline.
What is the SMILES notation for 4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline?
The canonical SMILES for 4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline is Nc1ccc(CON=C(c2ccc(Cl)cc2)C2CC2)cc1.
What is the InChIKey of 4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline?
The InChIKey is QIUXDKQULXXHIG-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/h1-2,5-10,13H,3-4,11,19H2.
What are the key properties of 4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline?
4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline has a molecular weight of 300.79 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(4-chlorophenyl)-cyclopropylmethylidene]amino]oxymethyl]aniline is sourced from PubChem (CID 54230357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).