2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol

C16H18N2O3 — CID 43498870

IUPAC2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol
SMILESNc1cc2c(cc1NCC(O)c1ccccc1)OCCO2
InChIInChI=1S/C16H18N2O3/c17-12-8-15-16(21-7-6-20-15)9-13(12)18-10-14(19)11-4-2-1-3-5-11/h1-5,8-9,14,18-19H,6-7,10,17H2
InChIKeyOKJGDKDEFNZQLX-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.19
Rot. Bonds4

About 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol

2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol (PubChem CID 43498870) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol.

Molecular Properties

Compound Name2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol
PubChem CID43498870
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol
SMILESNc1cc2c(cc1NCC(O)c1ccccc1)OCCO2
InChIInChI=1S/C16H18N2O3/c17-12-8-15-16(21-7-6-20-15)9-13(12)18-10-14(19)11-4-2-1-3-5-11/h1-5,8-9,14,18-19H,6-7,10,17H2
InChIKeyOKJGDKDEFNZQLX-UHFFFAOYSA-N
XLogP2.19
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-4-bromoanilino)-1-phenylethanol
CID 43498872
3-[[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]methyl]hexan-1-ol
CID 106113840
2-(2-amino-4-nitroanilino)-1-phenylethanol
CID 62508279
N-(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)benzenesulfonamide
CID 43550629
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-N-propan-2-ylacetamide
CID 43567840
6-N-(2-thiophen-2-ylethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904330
6-N-[(4-fluorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904068
6-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 28904773
2-(2,4-difluoroanilino)-1-phenylethanol
CID 60721673
(1R)-2-(3-aminoanilino)-1-phenylethanol;hydrochloride
CID 175066549
3-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpropan-1-ol
CID 65189468
2-[(5-aminopyrimidin-4-yl)amino]-1-phenylethanol
CID 79915703

Frequently Asked Questions

What is the IUPAC name of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol?
The IUPAC name of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol (CID 43498870) is 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol.
What is the SMILES notation for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol?
The canonical SMILES for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol is Nc1cc2c(cc1NCC(O)c1ccccc1)OCCO2.
What is the InChIKey of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol?
The InChIKey is OKJGDKDEFNZQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c17-12-8-15-16(21-7-6-20-15)9-13(12)18-10-14(19)11-4-2-1-3-5-11/h1-5,8-9,14,18-19H,6-7,10,17H2.
What are the key properties of 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol?
2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol has a molecular weight of 286.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-amino-2,3-dihydro-1,4-benzodioxin-6-yl)amino]-1-phenylethanol is sourced from PubChem (CID 43498870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).