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

C16H23NO3 — CID 104524498

IUPACmethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
SMILESCOC(=O)C1(NCC(C)C)c2ccccc2OCC1C
InChIInChI=1S/C16H23NO3/c1-11(2)9-17-16(15(18)19-4)12(3)10-20-14-8-6-5-7-13(14)16/h5-8,11-12,17H,9-10H2,1-4H3
InChIKeyKORXAGSQBPMMJU-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.33
Rot. Bonds4

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

methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate (PubChem CID 104524498) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
PubChem CID104524498
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
SMILESCOC(=O)C1(NCC(C)C)c2ccccc2OCC1C
InChIInChI=1S/C16H23NO3/c1-11(2)9-17-16(15(18)19-4)12(3)10-20-14-8-6-5-7-13(14)16/h5-8,11-12,17H,9-10H2,1-4H3
InChIKeyKORXAGSQBPMMJU-UHFFFAOYSA-N
XLogP2.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524499
ethyl 3-methyl-4-(propylamino)-2,3-dihydrochromene-4-carboxylate
CID 104524486
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
methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 54895148
ethyl 2-[4-(dimethylamino)-3-methyl-2,3-dihydrochromen-4-yl]acetate
CID 104524790
4-[formyl(propan-2-yl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524522
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
4-[acetyl(ethyl)amino]-3-methyl-2,3-dihydrochromene-4-carboxylic acid
CID 104524520
3-methyl-4-pyrrolidin-1-yl-2,3-dihydrochromene-4-carboxylic acid
CID 104524669
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-(2-methylpropyl)acetamide
CID 29140761

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate?
The IUPAC name of methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate (CID 104524498) is methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate?
The canonical SMILES for methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate is COC(=O)C1(NCC(C)C)c2ccccc2OCC1C.
What is the InChIKey of methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate?
The InChIKey is KORXAGSQBPMMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(2)9-17-16(15(18)19-4)12(3)10-20-14-8-6-5-7-13(14)16/h5-8,11-12,17H,9-10H2,1-4H3.
What are the key properties of methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate?
methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(2-methylpropylamino)-2,3-dihydrochromene-4-carboxylate is sourced from PubChem (CID 104524498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).