1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine

C16H17NO3 — CID 43189048

IUPAC1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine
SMILESCC(N)c1ccccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO3/c1-11(17)13-4-2-3-5-14(13)18-9-12-6-7-15-16(8-12)20-10-19-15/h2-8,11H,9-10,17H2,1H3
InChIKeyWOUJJEJFAKLIGB-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.01
Rot. Bonds4

About 1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine

1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine (PubChem CID 43189048) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine
PubChem CID43189048
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine
SMILESCC(N)c1ccccc1OCc1ccc2c(c1)OCO2
InChIInChI=1S/C16H17NO3/c1-11(17)13-4-2-3-5-14(13)18-9-12-6-7-15-16(8-12)20-10-19-15/h2-8,11H,9-10,17H2,1H3
InChIKeyWOUJJEJFAKLIGB-UHFFFAOYSA-N
XLogP3.01
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-amino-2-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanol
CID 66515700
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
CID 28602236
(1S)-1-(2-phenylmethoxyphenyl)ethanamine;hydrochloride
CID 71758033
(1R)-1-[2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanamine
CID 28973755
(1S)-1-[2-[(3-chlorophenyl)methoxy]phenyl]ethanamine
CID 78936371
(1R)-1-[2-[(3-chlorophenyl)methoxy]phenyl]ethanamine
CID 63367090
(1S)-1-[5-(1,3-benzodioxol-5-ylmethoxy)-2-pyridinyl]ethanamine
CID 83127599
(1S)-1-[2-[(2-methylphenyl)methoxy]phenyl]ethanamine
CID 30079943
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
CID 28649877
4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dihydroinden-1-one
CID 24582197
14-[[2-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-ylmethoxy)phenoxy]methyl]-2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaene
CID 11491620

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine?
The IUPAC name of 1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine (CID 43189048) is 1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine.
What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine?
The canonical SMILES for 1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine is CC(N)c1ccccc1OCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine?
The InChIKey is WOUJJEJFAKLIGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11(17)13-4-2-3-5-14(13)18-9-12-6-7-15-16(8-12)20-10-19-15/h2-8,11H,9-10,17H2,1H3.
What are the key properties of 1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine?
1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine has a molecular weight of 271.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine is sourced from PubChem (CID 43189048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).