(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine

C18H21NO4 — CID 94152295

IUPAC(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(OC)c([C@@H](C)NCc2cccc3c2OCO3)c1
InChIInChI=1S/C18H21NO4/c1-12(15-9-14(20-2)7-8-16(15)21-3)19-10-13-5-4-6-17-18(13)23-11-22-17/h4-9,12,19H,10-11H2,1-3H3/t12-/m1/s1
InChIKeyZBKAPDNCKUVZNX-GFCCVEGCSA-N
MW315.37 g/mol
LogP3.28
Rot. Bonds6

About (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine

(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine (PubChem CID 94152295) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine
PubChem CID94152295
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine
SMILESCOc1ccc(OC)c([C@@H](C)NCc2cccc3c2OCO3)c1
InChIInChI=1S/C18H21NO4/c1-12(15-9-14(20-2)7-8-16(15)21-3)19-10-13-5-4-6-17-18(13)23-11-22-17/h4-9,12,19H,10-11H2,1-3H3/t12-/m1/s1
InChIKeyZBKAPDNCKUVZNX-GFCCVEGCSA-N
XLogP3.28
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-(2-chlorophenyl)ethanamine
CID 43583627
2-[[1-(2,5-dimethoxyphenyl)ethylamino]methyl]benzonitrile
CID 42921657
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-methylphenol
CID 61212273
2-[1-(1,3-benzodioxol-4-ylmethylamino)ethyl]-5-fluorophenol
CID 63068178
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-methylphenyl)ethanamine
CID 81364625
(1S)-1-(2,5-dimethoxyphenyl)-N-[(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 9396251
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(4-methylphenyl)ethanamine
CID 81349856
(1S)-N-(1,3-benzodioxol-4-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 81364742
N-[(3-chlorophenyl)methyl]-1-(2,5-dimethoxyphenyl)ethanamine
CID 43224440
(1S)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374034
1-(2-chlorophenyl)-N-[(2,5-dimethoxyphenyl)methyl]ethanamine
CID 43080290
(1R)-1-(2-chlorophenyl)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)ethanamine
CID 81374221

Frequently Asked Questions

What is the IUPAC name of (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine?
The IUPAC name of (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine (CID 94152295) is (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine.
What is the SMILES notation for (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine?
The canonical SMILES for (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine is COc1ccc(OC)c([C@@H](C)NCc2cccc3c2OCO3)c1.
What is the InChIKey of (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine?
The InChIKey is ZBKAPDNCKUVZNX-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12(15-9-14(20-2)7-8-16(15)21-3)19-10-13-5-4-6-17-18(13)23-11-22-17/h4-9,12,19H,10-11H2,1-3H3/t12-/m1/s1.
What are the key properties of (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine?
(1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine has a molecular weight of 315.37 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(1,3-benzodioxol-4-ylmethyl)-1-(2,5-dimethoxyphenyl)ethanamine is sourced from PubChem (CID 94152295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).