2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol

C17H19NO3 — CID 43676333

IUPAC2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol
SMILESCC(Nc1ccc2c(c1)OC(C)(C)O2)c1ccccc1O
InChIInChI=1S/C17H19NO3/c1-11(13-6-4-5-7-14(13)19)18-12-8-9-15-16(10-12)21-17(2,3)20-15/h4-11,18-19H,1-3H3
InChIKeyDZHYHZZGEYMAIP-UHFFFAOYSA-N
MW285.34 g/mol
LogP4.07
Rot. Bonds3

About 2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol

2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol (PubChem CID 43676333) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol.

Molecular Properties

Compound Name2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol
PubChem CID43676333
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol
SMILESCC(Nc1ccc2c(c1)OC(C)(C)O2)c1ccccc1O
InChIInChI=1S/C17H19NO3/c1-11(13-6-4-5-7-14(13)19)18-12-8-9-15-16(10-12)21-17(2,3)20-15/h4-11,18-19H,1-3H3
InChIKeyDZHYHZZGEYMAIP-UHFFFAOYSA-N
XLogP4.07
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-(furan-2-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676321
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676207
2,2-dimethyl-N-[1-(2-methylpyrazol-3-yl)ethyl]-1,3-benzodioxol-5-amine
CID 106757117
N-(1-cyclopropylethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 43676320
2,2-dimethyl-N-pentan-2-yl-1,3-benzodioxol-5-amine
CID 43676303
2,2-dimethyl-N-(3-methylpentan-2-yl)-1,3-benzodioxol-5-amine
CID 43676206
2,2-dimethyl-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-1,3-benzodioxol-5-amine
CID 43676344
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2,2-dimethyl-1,3-benzodioxol-5-amine
CID 63751921
2-[1-[4-bromo-3-(trifluoromethyl)anilino]ethyl]phenol
CID 43680440
2,2-dimethyl-N-nonan-2-yl-1,3-benzodioxol-5-amine
CID 43676290
2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamide
CID 43700348
2-[1-[3-(1,3,4-oxadiazol-2-yl)anilino]ethyl]phenol
CID 43206442

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol?
The IUPAC name of 2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol (CID 43676333) is 2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol.
What is the SMILES notation for 2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol?
The canonical SMILES for 2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol is CC(Nc1ccc2c(c1)OC(C)(C)O2)c1ccccc1O.
What is the InChIKey of 2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol?
The InChIKey is DZHYHZZGEYMAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-11(13-6-4-5-7-14(13)19)18-12-8-9-15-16(10-12)21-17(2,3)20-15/h4-11,18-19H,1-3H3.
What are the key properties of 2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol?
2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol has a molecular weight of 285.34 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,2-dimethyl-1,3-benzodioxol-5-yl)amino]ethyl]phenol is sourced from PubChem (CID 43676333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).