N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine

C22H23NO3 — CID 112831404

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
SMILESCOc1ccc2cc(C(C)NC(C)c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C22H23NO3/c1-14(16-4-5-19-11-20(24-3)8-6-18(19)10-16)23-15(2)17-7-9-21-22(12-17)26-13-25-21/h4-12,14-15,23H,13H2,1-3H3
InChIKeyDYEXXLXRGJXEQK-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.99
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine (PubChem CID 112831404) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
PubChem CID112831404
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine
SMILESCOc1ccc2cc(C(C)NC(C)c3ccc4c(c3)OCO4)ccc2c1
InChIInChI=1S/C22H23NO3/c1-14(16-4-5-19-11-20(24-3)8-6-18(19)10-16)23-15(2)17-7-9-21-22(12-17)26-13-25-21/h4-12,14-15,23H,13H2,1-3H3
InChIKeyDYEXXLXRGJXEQK-UHFFFAOYSA-N
XLogP4.99
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]ethyl]phenol
CID 43689442
1-(1,3-benzodioxol-5-yl)-N-[1-(5-methylfuran-2-yl)ethyl]ethanamine
CID 43685007
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2,5-dimethoxyphenyl)thiourea
CID 40655610
N-[1,3-benzodioxol-5-yl-(4-methoxyphenyl)methyl]ethanamine
CID 43489246
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
5-[1-(4-methoxyphenyl)prop-2-enyl]-1,3-benzodioxole
CID 141140455
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-methoxy-4-methylpentan-2-amine
CID 43689410
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[2-hydroxy-2-(4-methoxyphenyl)ethyl]urea
CID 55750628
1-(4-methoxyphenyl)-N-[1-(4-methoxyphenyl)ethyl]ethanamine
CID 12644064
N,N'-bis[1-(6-methoxynaphthalen-2-yl)ethyl]ethane-1,2-diamine
CID 23154308
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
CID 8951919

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine (CID 112831404) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine is COc1ccc2cc(C(C)NC(C)c3ccc4c(c3)OCO4)ccc2c1.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine?
The InChIKey is DYEXXLXRGJXEQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-14(16-4-5-19-11-20(24-3)8-6-18(19)10-16)23-15(2)17-7-9-21-22(12-17)26-13-25-21/h4-12,14-15,23H,13H2,1-3H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine has a molecular weight of 349.43 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-(6-methoxynaphthalen-2-yl)ethanamine is sourced from PubChem (CID 112831404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).