2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid

C20H23NO3 — CID 18007434

IUPAC2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CC(NCc1ccccc1)CCC2
InChIInChI=1S/C20H23NO3/c22-20(23)14-24-19-10-9-16-7-4-8-18(11-17(16)12-19)21-13-15-5-2-1-3-6-15/h1-3,5-6,9-10,12,18,21H,4,7-8,11,13-14H2,(H,22,23)
InChIKeyIDOXKSAGHWOLLO-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.19
Rot. Bonds6

About 2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid

2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid (PubChem CID 18007434) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid
PubChem CID18007434
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid
SMILESO=C(O)COc1ccc2c(c1)CC(NCc1ccccc1)CCC2
InChIInChI=1S/C20H23NO3/c22-20(23)14-24-19-10-9-16-7-4-8-18(11-17(16)12-19)21-13-15-5-2-1-3-6-15/h1-3,5-6,9-10,12,18,21H,4,7-8,11,13-14H2,(H,22,23)
InChIKeyIDOXKSAGHWOLLO-UHFFFAOYSA-N
XLogP3.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid with MolForge

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Related Compounds

N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007334
(6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 54398610
2-[[6-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid;hydrate;hydrochloride
CID 69028181
N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007288
2-[3-[(cyclohexylamino)methyl]phenoxy]acetic acid
CID 102535848
ethyl 2-[[(6S)-6-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetate;hydrochloride
CID 70131486
2-[[7-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 22182086
3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031
N-benzyl-2-[[7-[[2-hydroxy-3-[4-hydroxy-3-(methanesulfonamido)phenoxy]propyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetamide
CID 22182063
[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl] carbamate;hydrochloride
CID 18340064
2-[[7-(aminomethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]acetic acid;hydrochloride
CID 19888707
N-[2-(dimethylamino)ethyl]-2-[[6-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetamide;dihydrochloride
CID 69330596

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid?
The IUPAC name of 2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid (CID 18007434) is 2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid?
The canonical SMILES for 2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid is O=C(O)COc1ccc2c(c1)CC(NCc1ccccc1)CCC2.
What is the InChIKey of 2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid?
The InChIKey is IDOXKSAGHWOLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c22-20(23)14-24-19-10-9-16-7-4-8-18(11-17(16)12-19)21-13-15-5-2-1-3-6-15/h1-3,5-6,9-10,12,18,21H,4,7-8,11,13-14H2,(H,22,23).
What are the key properties of 2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid?
2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid has a molecular weight of 325.41 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid is sourced from PubChem (CID 18007434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).