3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid

C12H15NO3 — CID 105477425

IUPAC3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid
SMILESCCNC1COc2c(cccc2C(=O)O)C1
InChIInChI=1S/C12H15NO3/c1-2-13-9-6-8-4-3-5-10(12(14)15)11(8)16-7-9/h3-5,9,13H,2,6-7H2,1H3,(H,14,15)
InChIKeyYIQKHHONWWVNBJ-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.30
Rot. Bonds3

About 3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid

3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid (PubChem CID 105477425) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid.

Molecular Properties

Compound Name3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid
PubChem CID105477425
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid
SMILESCCNC1COc2c(cccc2C(=O)O)C1
InChIInChI=1S/C12H15NO3/c1-2-13-9-6-8-4-3-5-10(12(14)15)11(8)16-7-9/h3-5,9,13H,2,6-7H2,1H3,(H,14,15)
InChIKeyYIQKHHONWWVNBJ-UHFFFAOYSA-N
XLogP1.30
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(8-methyl-3,4-dihydro-2H-chromen-3-yl)amino]methyl]benzoic acid
CID 122034586
ethyl 3-amino-3,4-dihydro-2H-chromene-8-carboxylate
CID 131490898
2,3-dihydro-1-benzofuran-7-carboxylic acid;hydrochloride
CID 70040488
2-(propylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid
CID 152554866
(3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925420
(3R)-3-[[2-[4-[2-(ethylamino)ethylamino]piperidin-1-yl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144718732
4-chloro-N-ethyl-2,3-dihydro-1H-inden-2-amine
CID 23396987
3-bromo-2,3-dihydro-1-benzofuran-7-carboxylic acid
CID 151371339
5-(ethylamino)-1,4,5,6-tetrahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 70292848
N-[(3S)-8-methoxy-3,4-dihydro-2H-chromen-3-yl]ethanesulfonamide
CID 93072784
N-[4-[(8-ethoxy-3,4-dihydro-2H-chromen-3-yl)sulfamoyl]phenyl]acetamide
CID 53210004
3-(2-hydroxyethyl)-4-methyl-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 84628804

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid?
The IUPAC name of 3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid (CID 105477425) is 3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid.
What is the SMILES notation for 3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid?
The canonical SMILES for 3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid is CCNC1COc2c(cccc2C(=O)O)C1.
What is the InChIKey of 3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid?
The InChIKey is YIQKHHONWWVNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-13-9-6-8-4-3-5-10(12(14)15)11(8)16-7-9/h3-5,9,13H,2,6-7H2,1H3,(H,14,15).
What are the key properties of 3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid?
3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-3,4-dihydro-2H-chromene-8-carboxylic acid is sourced from PubChem (CID 105477425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).