ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate

C17H25NO3 — CID 104524499

IUPACethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
SMILESCCOC(=O)C1(NCC(C)C)c2ccccc2OCC1C
InChIInChI=1S/C17H25NO3/c1-5-20-16(19)17(18-10-12(2)3)13(4)11-21-15-9-7-6-8-14(15)17/h6-9,12-13,18H,5,10-11H2,1-4H3
InChIKeyBDKGBEWMIUQPNT-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.72
Rot. Bonds5

About ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate

ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate (PubChem CID 104524499) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
PubChem CID104524499
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Nameethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
SMILESCCOC(=O)C1(NCC(C)C)c2ccccc2OCC1C
InChIInChI=1S/C17H25NO3/c1-5-20-16(19)17(18-10-12(2)3)13(4)11-21-15-9-7-6-8-14(15)17/h6-9,12-13,18H,5,10-11H2,1-4H3
InChIKeyBDKGBEWMIUQPNT-UHFFFAOYSA-N
XLogP2.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate?
The IUPAC name of ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate (CID 104524499) is ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate is CCOC(=O)C1(NCC(C)C)c2ccccc2OCC1C.
What is the InChIKey of ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate?
The InChIKey is BDKGBEWMIUQPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-20-16(19)17(18-10-12(2)3)13(4)11-21-15-9-7-6-8-14(15)17/h6-9,12-13,18H,5,10-11H2,1-4H3.
What are the key properties of ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate?
ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate is sourced from PubChem (CID 104524499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).