4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol

C20H25NO6 — CID 51138401

IUPAC4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol
SMILESCOc1ccc(C(N)CC(O)Cc2cc(OC)c3c(c2OC)OCO3)cc1
InChIInChI=1S/C20H25NO6/c1-23-15-6-4-12(5-7-15)16(21)10-14(22)8-13-9-17(24-2)19-20(18(13)25-3)27-11-26-19/h4-7,9,14,16,22H,8,10-11,21H2,1-3H3
InChIKeyCCSGWBYZZNMKKN-UHFFFAOYSA-N
MW375.42 g/mol
LogP2.43
Rot. Bonds8

About 4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol

4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol (PubChem CID 51138401) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is 4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol.

Molecular Properties

Compound Name4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol
PubChem CID51138401
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol
SMILESCOc1ccc(C(N)CC(O)Cc2cc(OC)c3c(c2OC)OCO3)cc1
InChIInChI=1S/C20H25NO6/c1-23-15-6-4-12(5-7-15)16(21)10-14(22)8-13-9-17(24-2)19-20(18(13)25-3)27-11-26-19/h4-7,9,14,16,22H,8,10-11,21H2,1-3H3
InChIKeyCCSGWBYZZNMKKN-UHFFFAOYSA-N
XLogP2.43
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-benzodioxol-5-yloxy)-1-(4-methoxyphenyl)ethanamine
CID 43211655
(3R)-3-hydroxy-4-(7-methoxy-1,3-benzodioxol-5-yl)-1-(4-methoxyphenyl)butan-1-one
CID 95167236
1-(4-methoxyphenyl)-3-(3,4,5-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 54605246
1-[(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazol-3-yl]-N-[(4-methoxyphenyl)methyl]methanamine
CID 26413867
(2S,4S)-2,4-diamino-4-(4-methoxyphenyl)butanoic acid
CID 129462911
4-amino-2-(2,4-dimethoxyphenyl)-4-(4-methoxyphenyl)butanoic acid
CID 67568099
ethyl 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
CID 137331756
(1S)-2-fluoro-1-(7-methoxy-1,3-benzodioxol-5-yl)ethanamine
CID 131312391
3-[3-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 42647390
(2R)-3-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-3-oxopropanenitrile
CID 95166750
(1S,2R)-1-amino-1-(7-methoxy-1,3-benzodioxol-5-yl)pentan-2-ol;hydrochloride
CID 171271916
2-(3,4-dimethylphenoxy)-1-(4-methoxyphenyl)ethanamine
CID 16784581

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol?
The IUPAC name of 4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol (CID 51138401) is 4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol.
What is the SMILES notation for 4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol?
The canonical SMILES for 4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol is COc1ccc(C(N)CC(O)Cc2cc(OC)c3c(c2OC)OCO3)cc1.
What is the InChIKey of 4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol?
The InChIKey is CCSGWBYZZNMKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO6/c1-23-15-6-4-12(5-7-15)16(21)10-14(22)8-13-9-17(24-2)19-20(18(13)25-3)27-11-26-19/h4-7,9,14,16,22H,8,10-11,21H2,1-3H3.
What are the key properties of 4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol?
4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol has a molecular weight of 375.42 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)butan-2-ol is sourced from PubChem (CID 51138401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).