2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid

C18H19NO4 — CID 19840572

IUPAC2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid
SMILESNCC1CCOc2cc(OC(C(=O)O)c3ccccc3)ccc21
InChIInChI=1S/C18H19NO4/c19-11-13-8-9-22-16-10-14(6-7-15(13)16)23-17(18(20)21)12-4-2-1-3-5-12/h1-7,10,13,17H,8-9,11,19H2,(H,20,21)
InChIKeyPDVBVCBVDQJZJG-UHFFFAOYSA-N
MW313.35 g/mol
LogP2.72
Rot. Bonds5

About 2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid

2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid (PubChem CID 19840572) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid
PubChem CID19840572
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid
SMILESNCC1CCOc2cc(OC(C(=O)O)c3ccccc3)ccc21
InChIInChI=1S/C18H19NO4/c19-11-13-8-9-22-16-10-14(6-7-15(13)16)23-17(18(20)21)12-4-2-1-3-5-12/h1-7,10,13,17H,8-9,11,19H2,(H,20,21)
InChIKeyPDVBVCBVDQJZJG-UHFFFAOYSA-N
XLogP2.72
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887493
[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
(2R)-2-(3-bromophenoxy)-2-phenylacetic acid
CID 42181032
2-phenyl-2-(3-propan-2-ylphenoxy)acetic acid
CID 21063794
[7-(4-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 118597841
2-(3-ethoxyphenoxy)-2-phenylacetic acid
CID 62338438
[(4S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl] acetate
CID 69379697
2-(4-methoxyphenoxy)-2-phenylacetic acid
CID 13020555
[4-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenyl]methanamine
CID 104768013
2-[4-[bis[(6-chloro-4H-1,3-benzodioxin-5-yl)methyl]amino]phenoxy]-2-phenylacetic acid
CID 10282363
(2R)-2-(4-acetylphenoxy)-2-phenylacetic acid
CID 7062308
(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanamine
CID 82245482

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid?
The IUPAC name of 2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid (CID 19840572) is 2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid.
What is the SMILES notation for 2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid?
The canonical SMILES for 2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid is NCC1CCOc2cc(OC(C(=O)O)c3ccccc3)ccc21.
What is the InChIKey of 2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid?
The InChIKey is PDVBVCBVDQJZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c19-11-13-8-9-22-16-10-14(6-7-15(13)16)23-17(18(20)21)12-4-2-1-3-5-12/h1-7,10,13,17H,8-9,11,19H2,(H,20,21).
What are the key properties of 2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid?
2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid has a molecular weight of 313.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(aminomethyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-2-phenylacetic acid is sourced from PubChem (CID 19840572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).