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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Related Compounds

methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524498
ethyl 3-methyl-4-(propylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524486
ethyl 2-[4-(dimethylamino)-3-methyl-2,3-dihydrochromen-4-yl]acetate
CID 104524790
methyl 2-[4-(aminomethyl)-3-methyl-2,3-dihydrochromen-4-yl]acetate
CID 113422738
2-[3-methyl-4-(propylamino)-2,3-dihydrochromen-4-yl]acetic acid
CID 104524864
ethyl 4-(propylamino)-2,3-dihydrochromene-4-carboxylate
CID 54918588
ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate
CID 61002653
ethyl 4-(cyclopropylmethylamino)-2,3-dihydrochromene-4-carboxylate
CID 61001856
ethyl 4-amino-2,3-dihydrochromene-4-carboxylate
CID 3944354
2-[4-(1-aminoethyl)-3-methyl-2,3-dihydrochromen-4-yl]ethanol
CID 104524932
2-[4-(ethylamino)-3-methyl-2,3-dihydrochromen-4-yl]ethanol
CID 113422733
ethyl 4-(cyclopentylamino)-2,3-dihydrochromene-4-carboxylate
CID 60997341

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).