1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride

C22H28ClNO5 — CID 170458797

IUPAC1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride
SMILESCOc1ccc(C2(CNCc3ccc4c(c3)OCO4)CCOCC2)cc1OC.Cl
InChIInChI=1S/C22H27NO5.ClH/c1-24-18-6-4-17(12-20(18)25-2)22(7-9-26-10-8-22)14-23-13-16-3-5-19-21(11-16)28-15-27-19;/h3-6,11-12,23H,7-10,13-15H2,1-2H3;1H
InChIKeyPZNKDOBNBZASTN-UHFFFAOYSA-N
MW421.92 g/mol
LogP3.69
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride

1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride (PubChem CID 170458797) has the molecular formula C22H28ClNO5 and a molecular weight of 421.92 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride
PubChem CID170458797
Molecular FormulaC22H28ClNO5
Molecular Weight421.92 g/mol
Exact Mass421.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride
SMILESCOc1ccc(C2(CNCc3ccc4c(c3)OCO4)CCOCC2)cc1OC.Cl
InChIInChI=1S/C22H27NO5.ClH/c1-24-18-6-4-17(12-20(18)25-2)22(7-9-26-10-8-22)14-23-13-16-3-5-19-21(11-16)28-15-27-19;/h3-6,11-12,23H,7-10,13-15H2,1-2H3;1H
InChIKeyPZNKDOBNBZASTN-UHFFFAOYSA-N
XLogP3.69
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.92
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride with MolForge

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Related Compounds

5-[[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]methyl]-2-methoxyphenol
CID 47078025
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 112503037
[4-(3,4-dimethoxyphenyl)oxan-4-yl]methanamine;hydrochloride
CID 2852629
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]methanamine;hydrochloride
CID 6457612
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
1-(1,3-benzodioxol-5-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 30609570
2-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-2-methoxyphenoxy]acetamide;hydrochloride
CID 2997355
2-(1,3-benzodioxol-5-ylmethylamino)-1-(3,4-dimethoxyphenyl)ethanone
CID 110824956
N-[[1-(1,3-benzodioxol-5-yl)cyclopropyl]methyl]-1-[4-[(S)-methylsulfinyl]phenyl]methanamine
CID 97031507
N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]morpholine-4-carboxamide
CID 112503044
1-(1,3-benzodioxol-5-yl)-N-[(3-ethyloxetan-3-yl)methyl]methanamine
CID 71853567
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4S)-4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethanamine
CID 39378245

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride (CID 170458797) is 1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride is COc1ccc(C2(CNCc3ccc4c(c3)OCO4)CCOCC2)cc1OC.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride?
The InChIKey is PZNKDOBNBZASTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5.ClH/c1-24-18-6-4-17(12-20(18)25-2)22(7-9-26-10-8-22)14-23-13-16-3-5-19-21(11-16)28-15-27-19;/h3-6,11-12,23H,7-10,13-15H2,1-2H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride?
1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride has a molecular weight of 421.92 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-N-[[4-(3,4-dimethoxyphenyl)oxan-4-yl]methyl]methanamine;hydrochloride is sourced from PubChem (CID 170458797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).