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

C24H25Cl2NO4 — CID 17212477

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride
SMILESCCOc1cccc(CNCc2ccc3c(c2)OCO3)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C24H24ClNO4.ClH/c1-2-27-22-9-5-7-18(24(22)28-15-19-6-3-4-8-20(19)25)14-26-13-17-10-11-21-23(12-17)30-16-29-21;/h3-12,26H,2,13-16H2,1H3;1H
InChIKeyXPZONKVSSQKRNQ-UHFFFAOYSA-N
MW462.37 g/mol
LogP5.76
Rot. Bonds9

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

1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride (PubChem CID 17212477) has the molecular formula C24H25Cl2NO4 and a molecular weight of 462.37 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride
PubChem CID17212477
Molecular FormulaC24H25Cl2NO4
Molecular Weight462.37 g/mol
Exact Mass461.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride
SMILESCCOc1cccc(CNCc2ccc3c(c2)OCO3)c1OCc1ccccc1Cl.Cl
InChIInChI=1S/C24H24ClNO4.ClH/c1-2-27-22-9-5-7-18(24(22)28-15-19-6-3-4-8-20(19)25)14-26-13-17-10-11-21-23(12-17)30-16-29-21;/h3-12,26H,2,13-16H2,1H3;1H
InChIKeyXPZONKVSSQKRNQ-UHFFFAOYSA-N
XLogP5.76
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride with MolForge

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Related Compounds

1-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-[(2-chlorophenyl)methyl]methanamine;hydrochloride
CID 17206090
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine;hydrochloride
CID 17206157
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 17206158
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17157852
1-(1,3-benzodioxol-5-yl)-N-[[2-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methyl]methanamine
CID 66531218
1-(1,3-benzodioxol-5-yl)-N-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]methanamine
CID 66534334
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine;dihydrochloride
CID 17216179
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17206139
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 17212650
1-(1,3-benzodioxol-5-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine
CID 4718020
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-N',N'-diethylethane-1,2-diamine
CID 17216180
1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride
CID 6458347

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride (CID 17212477) is 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride is CCOc1cccc(CNCc2ccc3c(c2)OCO3)c1OCc1ccccc1Cl.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride?
The InChIKey is XPZONKVSSQKRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO4.ClH/c1-2-27-22-9-5-7-18(24(22)28-15-19-6-3-4-8-20(19)25)14-26-13-17-10-11-21-23(12-17)30-16-29-21;/h3-12,26H,2,13-16H2,1H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride?
1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride has a molecular weight of 462.37 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride is sourced from PubChem (CID 17212477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).