N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine

C17H19NO3 — CID 43196995

IUPACN-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine
SMILESCCOc1ccccc1C(C)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO3/c1-3-19-15-7-5-4-6-14(15)12(2)18-13-8-9-16-17(10-13)21-11-20-16/h4-10,12,18H,3,11H2,1-2H3
InChIKeyIMFNBSUEGWSVIA-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.99
Rot. Bonds5

About N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine

N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine (PubChem CID 43196995) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine
PubChem CID43196995
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC NameN-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine
SMILESCCOc1ccccc1C(C)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO3/c1-3-19-15-7-5-4-6-14(15)12(2)18-13-8-9-16-17(10-13)21-11-20-16/h4-10,12,18H,3,11H2,1-2H3
InChIKeyIMFNBSUEGWSVIA-UHFFFAOYSA-N
XLogP3.99
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-ethoxyphenyl)ethyl]aniline
CID 43190017
N-[1-(2-ethoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43104673
4-chloro-N-[1-(2-ethoxyphenyl)ethyl]-3-methoxyaniline
CID 107620944
N-[1-(2-ethoxyphenyl)ethyl]-4-methylsulfanylaniline
CID 43192292
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606682
N-(1,3-benzodioxol-5-yl)-3-(2-ethoxyphenoxy)propanamide
CID 2082414
N-[1-(2,4-dimethylphenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43196985
N-[1-(2-methoxyphenyl)ethyl]-2,3-dihydro-1-benzofuran-5-amine
CID 43732693
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
(2S)-N-(1,3-benzodioxol-5-yl)-2-(2-ethoxy-4-fluoroanilino)propanamide
CID 94599199
2-[1-(1,3-benzodioxol-5-ylamino)ethyl]-4-methylphenol
CID 43504704
4-[1-(2-ethoxyphenyl)ethylamino]benzamide
CID 43193018

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine (CID 43196995) is N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine is CCOc1ccccc1C(C)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine?
The InChIKey is IMFNBSUEGWSVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-19-15-7-5-4-6-14(15)12(2)18-13-8-9-16-17(10-13)21-11-20-16/h4-10,12,18H,3,11H2,1-2H3.
What are the key properties of N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine?
N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine has a molecular weight of 285.34 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-ethoxyphenyl)ethyl]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43196995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).