N-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride

C21H26ClNO4 — CID 70474121

IUPACN-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride
SMILESCCCCNCC1OC(c2ccc(OC)cc2)c2ccc3c(c21)OCO3.Cl
InChIInChI=1S/C21H25NO4.ClH/c1-3-4-11-22-12-18-19-16(9-10-17-21(19)25-13-24-17)20(26-18)14-5-7-15(23-2)8-6-14;/h5-10,18,20,22H,3-4,11-13H2,1-2H3;1H
InChIKeyDIKITZCTCRGPQF-UHFFFAOYSA-N
MW391.90 g/mol
LogP4.40
Rot. Bonds7

About N-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride

N-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride (PubChem CID 70474121) has the molecular formula C21H26ClNO4 and a molecular weight of 391.90 g/mol. Its IUPAC name is N-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride
PubChem CID70474121
Molecular FormulaC21H26ClNO4
Molecular Weight391.90 g/mol
Exact Mass391.16
IUPAC NameN-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride
SMILESCCCCNCC1OC(c2ccc(OC)cc2)c2ccc3c(c21)OCO3.Cl
InChIInChI=1S/C21H25NO4.ClH/c1-3-4-11-22-12-18-19-16(9-10-17-21(19)25-13-24-17)20(26-18)14-5-7-15(23-2)8-6-14;/h5-10,18,20,22H,3-4,11-13H2,1-2H3;1H
InChIKeyDIKITZCTCRGPQF-UHFFFAOYSA-N
XLogP4.40
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)butan-1-amine
CID 4721993
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-methoxyphenyl)ethanamine
CID 2249781
(6S,9R)-9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol;(6R,9R)-9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol;(6S,9S)-9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol;(6R,9S)-9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol;9-propyl-7,9-dihydro-6H-[1,3]dioxolo[4,5-h]isochromen-6-ol
CID 161390943
N-[[5-(1,3-benzodioxol-5-yloxymethyl)oxolan-2-yl]methyl]propan-1-amine
CID 62449795
N-butyl-7-methoxy-3,4-dihydro-2H-chromen-4-amine
CID 82461741
1-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]methanamine
CID 775446
N-butyl-5-(4-methoxyphenoxy)pentan-1-amine
CID 2248889
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N-benzyl-1-(6,8-dihydrofuro[3,4-g][1,3]benzodioxol-6-yl)methanamine;hydrochloride
CID 70473319
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N-[(2-fluoro-4-methoxyphenyl)methyl]butan-1-amine
CID 68574125
2-(butylaminomethyl)-5-methoxyaniline
CID 115413844

Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride?
The IUPAC name of N-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride (CID 70474121) is N-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride.
What is the SMILES notation for N-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride?
The canonical SMILES for N-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride is CCCCNCC1OC(c2ccc(OC)cc2)c2ccc3c(c21)OCO3.Cl.
What is the InChIKey of N-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride?
The InChIKey is DIKITZCTCRGPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4.ClH/c1-3-4-11-22-12-18-19-16(9-10-17-21(19)25-13-24-17)20(26-18)14-5-7-15(23-2)8-6-14;/h5-10,18,20,22H,3-4,11-13H2,1-2H3;1H.
What are the key properties of N-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride?
N-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-methoxyphenyl)-6,8-dihydrofuro[3,4-g][1,3]benzodioxol-8-yl]methyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 70474121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).