6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one

C17H20ClNO2 — CID 78787562

IUPAC6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one
SMILESC=C(C)CN(CC)Cc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C17H20ClNO2/c1-5-19(9-11(2)3)10-13-7-17(20)21-16-6-12(4)15(18)8-14(13)16/h6-8H,2,5,9-10H2,1,3-4H3
InChIKeyYQJWUVJXNGDZPK-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.15
Rot. Bonds5

About 6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one

6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one (PubChem CID 78787562) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one
PubChem CID78787562
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one
SMILESC=C(C)CN(CC)Cc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C17H20ClNO2/c1-5-19(9-11(2)3)10-13-7-17(20)21-16-6-12(4)15(18)8-14(13)16/h6-8H,2,5,9-10H2,1,3-4H3
InChIKeyYQJWUVJXNGDZPK-UHFFFAOYSA-N
XLogP4.15
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]acetyl]carbamate
CID 8799739
6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9434013
6-chloro-4-[[(3,4-dimethoxyphenyl)methyl-methylamino]methyl]-7-methylchromen-2-one
CID 2689304
N-[2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylamino]ethyl]acetamide
CID 9262853
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-ethoxyacetate
CID 8850704
4-[[bis(prop-2-enyl)amino]methyl]-6-chloro-7-methoxychromen-2-one
CID 51360501
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
4-[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl-ethylamino]methyl]-6,7-dimethylchromen-2-one
CID 50954633
6-chloro-4-[[(1,2-dimethylpiperidin-4-yl)-methylamino]methyl]-7-methylchromen-2-one
CID 71873666
6-chloro-4-[[(4-hydroxycyclohexyl)amino]methyl]-7-methylchromen-2-one
CID 9265659
6-amino-1-butyl-5-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethylamino]pyrimidine-2,4-dione
CID 29467659
6-chloro-4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylamino]methyl]-7-ethylchromen-2-one
CID 55680391

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one (CID 78787562) is 6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one is C=C(C)CN(CC)Cc1cc(=O)oc2cc(C)c(Cl)cc12.
What is the InChIKey of 6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one?
The InChIKey is YQJWUVJXNGDZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-5-19(9-11(2)3)10-13-7-17(20)21-16-6-12(4)15(18)8-14(13)16/h6-8H,2,5,9-10H2,1,3-4H3.
What are the key properties of 6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one?
6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one has a molecular weight of 305.81 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[ethyl(2-methylprop-2-enyl)amino]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 78787562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).