(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine

C17H19NO3 — CID 28649877

IUPAC(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1[C@H](C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO3/c1-12(14-5-3-4-6-15(14)19-2)18-10-13-7-8-16-17(9-13)21-11-20-16/h3-9,12,18H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyLCWKJTIETDHSIT-LBPRGKRZSA-N
MW285.34 g/mol
LogP3.27
Rot. Bonds5

About (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine

(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine (PubChem CID 28649877) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
PubChem CID28649877
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine
SMILESCOc1ccccc1[C@H](C)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO3/c1-12(14-5-3-4-6-15(14)19-2)18-10-13-7-8-16-17(9-13)21-11-20-16/h3-9,12,18H,10-11H2,1-2H3/t12-/m0/s1
InChIKeyLCWKJTIETDHSIT-LBPRGKRZSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-5-[[1-(2-methoxyphenyl)ethylamino]methyl]phenol
CID 43180902
2-methoxy-4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]phenol
CID 28624338
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 65022718
(1R)-N-(1,3-benzodioxol-5-ylmethyl)-1-pyridin-2-ylethanamine
CID 28649895
2-(1,3-benzodioxol-5-ylmethylamino)-1-phenylpropan-1-one
CID 82100052
4-[[[(1S)-1-(2-methoxyphenyl)ethyl]amino]methyl]-N,N-dimethylaniline
CID 28624330
1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111843375
(1S)-N-[[4-(methoxymethyl)phenyl]methyl]-1-(2-methoxyphenyl)ethanamine
CID 81388530
3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]benzamide
CID 26002119
1-(2-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 43177778
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxybenzenesulfonamide
CID 51169759
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]methanamine;hydrochloride
CID 47008068

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine?
The IUPAC name of (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine (CID 28649877) is (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine.
What is the SMILES notation for (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine?
The canonical SMILES for (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine is COc1ccccc1[C@H](C)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine?
The InChIKey is LCWKJTIETDHSIT-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12(14-5-3-4-6-15(14)19-2)18-10-13-7-8-16-17(9-13)21-11-20-16/h3-9,12,18H,10-11H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine?
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine has a molecular weight of 285.34 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methoxyphenyl)ethanamine is sourced from PubChem (CID 28649877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).