2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline

C21H17ClN2O — CID 3538487

IUPAC2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline
SMILESClc1ccccc1NN=C1CC(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C21H17ClN2O/c22-17-11-5-6-12-18(17)23-24-19-14-21(15-8-2-1-3-9-15)25-20-13-7-4-10-16(19)20/h1-13,21,23H,14H2
InChIKeyNANXJBPVUSQAFU-UHFFFAOYSA-N
MW348.83 g/mol
LogP5.68
Rot. Bonds3

About 2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline

2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline (PubChem CID 3538487) has the molecular formula C21H17ClN2O and a molecular weight of 348.83 g/mol. Its IUPAC name is 2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline.

Molecular Properties

Compound Name2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline
PubChem CID3538487
Molecular FormulaC21H17ClN2O
Molecular Weight348.83 g/mol
Exact Mass348.10
IUPAC Name2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline
SMILESClc1ccccc1NN=C1CC(c2ccccc2)Oc2ccccc21
InChIInChI=1S/C21H17ClN2O/c22-17-11-5-6-12-18(17)23-24-19-14-21(15-8-2-1-3-9-15)25-20-13-7-4-10-16(19)20/h1-13,21,23H,14H2
InChIKeyNANXJBPVUSQAFU-UHFFFAOYSA-N
XLogP5.68
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.83
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline?
The IUPAC name of 2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline (CID 3538487) is 2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline.
What is the SMILES notation for 2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline?
The canonical SMILES for 2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline is Clc1ccccc1NN=C1CC(c2ccccc2)Oc2ccccc21.
What is the InChIKey of 2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline?
The InChIKey is NANXJBPVUSQAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O/c22-17-11-5-6-12-18(17)23-24-19-14-21(15-8-2-1-3-9-15)25-20-13-7-4-10-16(19)20/h1-13,21,23H,14H2.
What are the key properties of 2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline?
2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline has a molecular weight of 348.83 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-phenyl-2,3-dihydrochromen-4-ylidene)amino]aniline is sourced from PubChem (CID 3538487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).