7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride

C17H18ClN3O2 — CID 86676736

IUPAC7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride
SMILESCN(C)c1ccc(-c2cc(=O)c3ccc(N)c(N)c3o2)cc1.Cl
InChIInChI=1S/C17H17N3O2.ClH/c1-20(2)11-5-3-10(4-6-11)15-9-14(21)12-7-8-13(18)16(19)17(12)22-15;/h3-9H,18-19H2,1-2H3;1H
InChIKeyGHUKUIUBVKEBLW-UHFFFAOYSA-N
MW331.80 g/mol
LogP3.11
Rot. Bonds2

About 7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride

7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride (PubChem CID 86676736) has the molecular formula C17H18ClN3O2 and a molecular weight of 331.80 g/mol. Its IUPAC name is 7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride.

Molecular Properties

Compound Name7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride
PubChem CID86676736
Molecular FormulaC17H18ClN3O2
Molecular Weight331.80 g/mol
Exact Mass331.11
IUPAC Name7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride
SMILESCN(C)c1ccc(-c2cc(=O)c3ccc(N)c(N)c3o2)cc1.Cl
InChIInChI=1S/C17H17N3O2.ClH/c1-20(2)11-5-3-10(4-6-11)15-9-14(21)12-7-8-13(18)16(19)17(12)22-15;/h3-9H,18-19H2,1-2H3;1H
InChIKeyGHUKUIUBVKEBLW-UHFFFAOYSA-N
XLogP3.11
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride?
The IUPAC name of 7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride (CID 86676736) is 7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride.
What is the SMILES notation for 7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride?
The canonical SMILES for 7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride is CN(C)c1ccc(-c2cc(=O)c3ccc(N)c(N)c3o2)cc1.Cl.
What is the InChIKey of 7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride?
The InChIKey is GHUKUIUBVKEBLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2.ClH/c1-20(2)11-5-3-10(4-6-11)15-9-14(21)12-7-8-13(18)16(19)17(12)22-15;/h3-9H,18-19H2,1-2H3;1H.
What are the key properties of 7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride?
7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride has a molecular weight of 331.80 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diamino-2-[4-(dimethylamino)phenyl]chromen-4-one;hydrochloride is sourced from PubChem (CID 86676736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).