1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride

C18H21Cl2NO4 — CID 6458347

IUPAC1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride
SMILESCCOc1c(Cl)cc(CNCc2ccc3c(c2)OCO3)cc1OC.Cl
InChIInChI=1S/C18H20ClNO4.ClH/c1-3-22-18-14(19)6-13(8-17(18)21-2)10-20-9-12-4-5-15-16(7-12)24-11-23-15;/h4-8,20H,3,9-11H2,1-2H3;1H
InChIKeyKBJDGLDBOYVTPO-UHFFFAOYSA-N
MW386.28 g/mol
LogP4.19
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride

1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride (PubChem CID 6458347) has the molecular formula C18H21Cl2NO4 and a molecular weight of 386.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride
PubChem CID6458347
Molecular FormulaC18H21Cl2NO4
Molecular Weight386.28 g/mol
Exact Mass385.08
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride
SMILESCCOc1c(Cl)cc(CNCc2ccc3c(c2)OCO3)cc1OC.Cl
InChIInChI=1S/C18H20ClNO4.ClH/c1-3-22-18-14(19)6-13(8-17(18)21-2)10-20-9-12-4-5-15-16(7-12)24-11-23-15;/h4-8,20H,3,9-11H2,1-2H3;1H
InChIKeyKBJDGLDBOYVTPO-UHFFFAOYSA-N
XLogP4.19
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[(3,5-dichloro-4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 17157852
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 4714600
1-(1,3-benzodioxol-5-yl)-N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17291878
1-(1,3-benzodioxol-5-yl)-N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057253
1-(1,3-benzodioxol-5-yl)-N-[[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-5-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17057383
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;hydrochloride
CID 6457612
N'-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215592
N-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-bromo-5-methoxyphenyl]methyl]ethanamine
CID 17057240
1-(1,3-benzodioxol-5-yl)-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine
CID 4718020
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 17208572
1-(1,3-benzodioxol-5-yl)-N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]methanamine;hydrochloride
CID 17212477
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]methanamine
CID 119123311

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride (CID 6458347) is 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride is CCOc1c(Cl)cc(CNCc2ccc3c(c2)OCO3)cc1OC.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride?
The InChIKey is KBJDGLDBOYVTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4.ClH/c1-3-22-18-14(19)6-13(8-17(18)21-2)10-20-9-12-4-5-15-16(7-12)24-11-23-15;/h4-8,20H,3,9-11H2,1-2H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride?
1-(1,3-benzodioxol-5-yl)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride has a molecular weight of 386.28 g/mol, XLogP of 4.19, 7 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-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]methanamine;hydrochloride is sourced from PubChem (CID 6458347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).