4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride

C21H19ClN2O2 — CID 57381060

IUPAC4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride
SMILESCN(C)c1ccc(Nc2cc(=O)oc3c2ccc2ccccc23)cc1.Cl
InChIInChI=1S/C21H18N2O2.ClH/c1-23(2)16-10-8-15(9-11-16)22-19-13-20(24)25-21-17-6-4-3-5-14(17)7-12-18(19)21;/h3-13,22H,1-2H3;1H
InChIKeyAOQMWNCWKQROEK-UHFFFAOYSA-N
MW366.85 g/mol
LogP5.18
Rot. Bonds3

About 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride

4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride (PubChem CID 57381060) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride.

Molecular Properties

Compound Name4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride
PubChem CID57381060
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride
SMILESCN(C)c1ccc(Nc2cc(=O)oc3c2ccc2ccccc23)cc1.Cl
InChIInChI=1S/C21H18N2O2.ClH/c1-23(2)16-10-8-15(9-11-16)22-19-13-20(24)25-21-17-6-4-3-5-14(17)7-12-18(19)21;/h3-13,22H,1-2H3;1H
InChIKeyAOQMWNCWKQROEK-UHFFFAOYSA-N
XLogP5.18
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride?
The IUPAC name of 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride (CID 57381060) is 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride.
What is the SMILES notation for 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride?
The canonical SMILES for 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride is CN(C)c1ccc(Nc2cc(=O)oc3c2ccc2ccccc23)cc1.Cl.
What is the InChIKey of 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride?
The InChIKey is AOQMWNCWKQROEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O2.ClH/c1-23(2)16-10-8-15(9-11-16)22-19-13-20(24)25-21-17-6-4-3-5-14(17)7-12-18(19)21;/h3-13,22H,1-2H3;1H.
What are the key properties of 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride?
4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride has a molecular weight of 366.85 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)anilino]benzo[h]chromen-2-one;hydrochloride is sourced from PubChem (CID 57381060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).