1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine

C22H20ClNO3 — CID 4717990

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine
SMILESClc1ccccc1COc1ccccc1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H20ClNO3/c23-19-7-3-1-6-18(19)14-25-20-8-4-2-5-17(20)13-24-12-16-9-10-21-22(11-16)27-15-26-21/h1-11,24H,12-15H2
InChIKeyAYRUSOUICLEHRU-UHFFFAOYSA-N
MW381.86 g/mol
LogP4.94
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine

1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine (PubChem CID 4717990) has the molecular formula C22H20ClNO3 and a molecular weight of 381.86 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine
PubChem CID4717990
Molecular FormulaC22H20ClNO3
Molecular Weight381.86 g/mol
Exact Mass381.11
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine
SMILESClc1ccccc1COc1ccccc1CNCc1ccc2c(c1)OCO2
InChIInChI=1S/C22H20ClNO3/c23-19-7-3-1-6-18(19)14-25-20-8-4-2-5-17(20)13-24-12-16-9-10-21-22(11-16)27-15-26-21/h1-11,24H,12-15H2
InChIKeyAYRUSOUICLEHRU-UHFFFAOYSA-N
XLogP4.94
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzodioxol-5-yl)-N-(4-ethoxybenzyl)ethanamine
CID 1990828
[2-(2H-1,3-Benzodioxol-5-YL)ethyl][(2-ethoxyphenyl)methyl][(4-ethylphenyl)methyl]amine
CID 1529406
N-[3-(benzyloxy)-4-methoxybenzyl]-2-(4-chlorophenyl)ethanamine
CID 2169083
N'-{4-[(2-chloro-4-fluorobenzyl)oxy]-3-methoxybenzyl}-N,N-dimethylpropane-1,3-diamine
CID 2227356
2-({2-[(2-Chlorobenzyl)oxy]-3-methoxybenzyl}amino)ethanol hydrochloride
CID 2960239
N-{4-[(2-chlorobenzyl)oxy]-3-ethoxybenzyl}cyclopentanamine hydrochloride
CID 2980253
N-benzyl-N-{4-[(4-chlorobenzyl)oxy]-3-ethoxybenzyl}amine
CID 17271171
(E)-N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)prop-2-enamide
CID 35079367
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(2-chlorophenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propan-1-amine
CID 127048334
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-chlorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145951039
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(2,4-dichlorophenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145951375
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-N-methylprop-2-en-1-amine;hydrochloride
CID 145951919

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine (CID 4717990) is 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine is Clc1ccccc1COc1ccccc1CNCc1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine?
The InChIKey is AYRUSOUICLEHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO3/c23-19-7-3-1-6-18(19)14-25-20-8-4-2-5-17(20)13-24-12-16-9-10-21-22(11-16)27-15-26-21/h1-11,24H,12-15H2.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine?
1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine has a molecular weight of 381.86 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]methanamine is sourced from PubChem (CID 4717990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).