3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one

C21H24N2O2 — CID 167300483

IUPAC3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one
SMILESCC(C)(C)c1ccc(Nc2ccc3cc(CCN)c(=O)oc3c2)cc1
InChIInChI=1S/C21H24N2O2/c1-21(2,3)16-5-8-17(9-6-16)23-18-7-4-14-12-15(10-11-22)20(24)25-19(14)13-18/h4-9,12-13,23H,10-11,22H2,1-3H3
InChIKeyAYHHIHBPYATJCE-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.34
Rot. Bonds4

About 3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one

3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one (PubChem CID 167300483) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one.

Molecular Properties

Compound Name3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one
PubChem CID167300483
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one
SMILESCC(C)(C)c1ccc(Nc2ccc3cc(CCN)c(=O)oc3c2)cc1
InChIInChI=1S/C21H24N2O2/c1-21(2,3)16-5-8-17(9-6-16)23-18-7-4-14-12-15(10-11-22)20(24)25-19(14)13-18/h4-9,12-13,23H,10-11,22H2,1-3H3
InChIKeyAYHHIHBPYATJCE-UHFFFAOYSA-N
XLogP4.34
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-tert-butyl-3-ethylchromen-2-one
CID 89010993
7-amino-3-(4-tert-butylphenyl)chromen-2-one
CID 172825366
2-(6-tert-butyl-1-benzofuran-2-yl)ethanamine
CID 165468359
3-butyl-7-(propan-2-ylamino)chromen-2-one
CID 170712453
7-amino-3-(ethoxymethyl)chromen-2-one
CID 163290434
3-[3-(4-methoxyanilino)propyl]chromen-2-one
CID 50941620
(7-amino-2-oxochromen-3-yl)methyl acetate
CID 167106111
3-(hydroxymethyl)-7-(trifluoromethyl)chromen-2-one
CID 170712415
4-N-(4-tert-butylphenyl)benzene-1,2,4-triamine
CID 106750291
6-amino-7-(2-aminoethyl)chromen-2-one
CID 11615385
4-N-(4-tert-butylphenyl)-2-methylbenzene-1,4-diamine
CID 43436257
7-(ethylamino)-2-oxochromene-3-carbaldehyde
CID 89125523

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one?
The IUPAC name of 3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one (CID 167300483) is 3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one.
What is the SMILES notation for 3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one?
The canonical SMILES for 3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one is CC(C)(C)c1ccc(Nc2ccc3cc(CCN)c(=O)oc3c2)cc1.
What is the InChIKey of 3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one?
The InChIKey is AYHHIHBPYATJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-21(2,3)16-5-8-17(9-6-16)23-18-7-4-14-12-15(10-11-22)20(24)25-19(14)13-18/h4-9,12-13,23H,10-11,22H2,1-3H3.
What are the key properties of 3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one?
3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one has a molecular weight of 336.44 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyl)-7-(4-tert-butylanilino)chromen-2-one is sourced from PubChem (CID 167300483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).