4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol

C19H23NO4 — CID 21110582

IUPAC4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol
SMILESCc1cc(N)c2c(c1Oc1ccc(O)c(C(C)O)c1CO)CCC2
InChIInChI=1S/C19H23NO4/c1-10-8-15(20)12-4-3-5-13(12)19(10)24-17-7-6-16(23)18(11(2)22)14(17)9-21/h6-8,11,21-23H,3-5,9,20H2,1-2H3
InChIKeyLSYDYDMSEJZSML-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.11
Rot. Bonds4

About 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol

4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol (PubChem CID 21110582) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol
PubChem CID21110582
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol
SMILESCc1cc(N)c2c(c1Oc1ccc(O)c(C(C)O)c1CO)CCC2
InChIInChI=1S/C19H23NO4/c1-10-8-15(20)12-4-3-5-13(12)19(10)24-17-7-6-16(23)18(11(2)22)14(17)9-21/h6-8,11,21-23H,3-5,9,20H2,1-2H3
InChIKeyLSYDYDMSEJZSML-UHFFFAOYSA-N
XLogP3.11
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 70683844
CID 70683844
CID 71523925
CID 71523925
CID 21110587
CID 21110587
CID 21110598
CID 21110598
CID 23031097
CID 23031097
CID 23031174
CID 23031174
CID 23031242
CID 23031242
CID 91255814
CID 91255814
CID 139881930
CID 139881930
CID 156367721
CID 156367721
CID 102008790
CID 102008790
CID 134990557
CID 134990557

Frequently Asked Questions

What is the IUPAC name of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol?
The IUPAC name of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol (CID 21110582) is 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol?
The canonical SMILES for 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol is Cc1cc(N)c2c(c1Oc1ccc(O)c(C(C)O)c1CO)CCC2.
What is the InChIKey of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol?
The InChIKey is LSYDYDMSEJZSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-10-8-15(20)12-4-3-5-13(12)19(10)24-17-7-6-16(23)18(11(2)22)14(17)9-21/h6-8,11,21-23H,3-5,9,20H2,1-2H3.
What are the key properties of 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol?
4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol has a molecular weight of 329.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-amino-5-methyl-2,3-dihydro-1H-inden-4-yl)oxy]-2-(1-hydroxyethyl)-3-(hydroxymethyl)phenol is sourced from PubChem (CID 21110582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).