N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine

C17H19NO3 — CID 43489246

IUPACN-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO3/c1-3-18-17(12-4-7-14(19-2)8-5-12)13-6-9-15-16(10-13)21-11-20-15/h4-10,17-18H,3,11H2,1-2H3
InChIKeyDWMSROBPMJOQQU-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.12
Rot. Bonds5

About N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine

N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine (PubChem CID 43489246) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
PubChem CID43489246
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC NameN-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C17H19NO3/c1-3-18-17(12-4-7-14(19-2)8-5-12)13-6-9-15-16(10-13)21-11-20-15/h4-10,17-18H,3,11H2,1-2H3
InChIKeyDWMSROBPMJOQQU-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1,3-benzodioxol-5-yl-(2,5-dichlorophenyl)methyl]ethanamine
CID 43492997
N-[(4-methoxyphenyl)-(4-propan-2-ylphenyl)methyl]ethanamine
CID 43489198
2-(1,3-benzodioxol-5-yl)-2-(4-methoxyanilino)ethanol
CID 61045491
N-[(4-ethylphenyl)-(4-methoxyphenyl)methyl]ethanamine
CID 43489197
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
CID 112831404
[(3S)-3-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propyl]azanium
CID 7082120
N-[(3,5-difluorophenyl)-(4-methoxyphenyl)methyl]ethanamine
CID 43489212
N-[(3-iodophenyl)-(4-methoxyphenyl)methyl]ethanamine
CID 43489185
5-[1-(4-methoxyphenyl)prop-2-enyl]-1,3-benzodioxole
CID 141140455
2-(1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)-N-methylethanamine
CID 90665682
2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propanoic acid
CID 82140726
N-[(4-methoxyphenyl)-(2,4,5-trifluorophenyl)methyl]ethanamine
CID 103302641

Frequently Asked Questions

What is the IUPAC name of N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine (CID 43489246) is N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine is CCNC(c1ccc(OC)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine?
The InChIKey is DWMSROBPMJOQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-3-18-17(12-4-7-14(19-2)8-5-12)13-6-9-15-16(10-13)21-11-20-15/h4-10,17-18H,3,11H2,1-2H3.
What are the key properties of N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine?
N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine has a molecular weight of 285.34 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 43489246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).