1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine

C17H19NO3 — CID 43285127

IUPAC1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO3/c1-12(18-2)14-4-6-15(7-5-14)19-10-13-3-8-16-17(9-13)21-11-20-16/h3-9,12,18H,10-11H2,1-2H3
InChIKeyKJXXGEXXRZTGEP-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.27
Rot. Bonds5

About 1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine

1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine (PubChem CID 43285127) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine
PubChem CID43285127
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H19NO3/c1-12(18-2)14-4-6-15(7-5-14)19-10-13-3-8-16-17(9-13)21-11-20-16/h3-9,12,18H,10-11H2,1-2H3
InChIKeyKJXXGEXXRZTGEP-UHFFFAOYSA-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

1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
2-[4-(1,3-benzodioxol-5-yloxymethyl)phenyl]propan-1-amine
CID 105350223
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
(1S)-1-[5-(1,3-benzodioxol-5-ylmethoxy)-2-pyridinyl]ethanamine
CID 83127599
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
1-[[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methyl]-N-methylazetidine-3-carboxamide
CID 176930187
1-[4-(1,3-benzodioxol-5-ylmethoxy)-2-pyridinyl]-N-methylmethanamine
CID 62292141
4-(1,3-benzodioxol-5-ylmethoxy)-N-methylpentan-1-amine
CID 62445731
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-phenylmethoxyphenyl)methanamine;hydrochloride
CID 17291782
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-bromophenyl)ethanamine
CID 43181438
3-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-5-methyl-1,2,4-oxadiazole
CID 17436419

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine (CID 43285127) is 1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine is CNC(C)c1ccc(OCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine?
The InChIKey is KJXXGEXXRZTGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12(18-2)14-4-6-15(7-5-14)19-10-13-3-8-16-17(9-13)21-11-20-16/h3-9,12,18H,10-11H2,1-2H3.
What are the key properties of 1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine?
1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine 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 1-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 43285127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).