1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol

C20H25NO4 — CID 43818285

IUPAC1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
SMILESCCOc1ccc(CN(Cc2ccc3c(c2)OCO3)CC(C)O)cc1
InChIInChI=1S/C20H25NO4/c1-3-23-18-7-4-16(5-8-18)12-21(11-15(2)22)13-17-6-9-19-20(10-17)25-14-24-19/h4-10,15,22H,3,11-14H2,1-2H3
InChIKeyCOBATSLWEPIBOS-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.20
Rot. Bonds8

About 1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol

1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol (PubChem CID 43818285) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
PubChem CID43818285
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
SMILESCCOc1ccc(CN(Cc2ccc3c(c2)OCO3)CC(C)O)cc1
InChIInChI=1S/C20H25NO4/c1-3-23-18-7-4-16(5-8-18)12-21(11-15(2)22)13-17-6-9-19-20(10-17)25-14-24-19/h4-10,15,22H,3,11-14H2,1-2H3
InChIKeyCOBATSLWEPIBOS-UHFFFAOYSA-N
XLogP3.20
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-benzodioxol-5-ylmethyl-[(6-methoxynaphthalen-2-yl)methyl]amino]propan-2-ol
CID 46962137
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(2,5-dimethylphenyl)methyl]amino]propan-2-ol
CID 93164723
(2R)-1-[1,3-benzodioxol-5-ylmethyl(benzyl)amino]-3-phenoxypropan-2-ol
CID 93147170
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[[4-(2-methylimidazol-1-yl)phenyl]methyl]amino]propan-2-ol
CID 51492800
2-(1,3-benzodioxol-5-yl)-N-[(3,4-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 2223118
2-(1,3-benzodioxol-5-yl)-N-[(3-bromophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine
CID 2223068
2-(1,3-benzodioxol-5-yl)-N-[(3,5-dimethoxyphenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 126477718
1-[(4-ethoxyphenyl)methyl-methylamino]propan-2-ol
CID 62335072
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(4-pyrazol-1-ylphenyl)methyl]amino]propan-2-ol
CID 51496745
2-(1,3-benzodioxol-5-yl)-N-[(4-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367942
2-(1,3-benzodioxol-5-yl)-N-[(3-chlorophenyl)methyl]-N-[(4-ethoxyphenyl)methyl]ethanamine;oxalic acid
CID 17367941
(2S)-1-[[4-(benzimidazol-1-yl)phenyl]methyl-(1,3-benzodioxol-5-ylmethyl)amino]propan-2-ol
CID 51493205

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol?
The IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol (CID 43818285) is 1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol.
What is the SMILES notation for 1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol?
The canonical SMILES for 1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol is CCOc1ccc(CN(Cc2ccc3c(c2)OCO3)CC(C)O)cc1.
What is the InChIKey of 1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol?
The InChIKey is COBATSLWEPIBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-3-23-18-7-4-16(5-8-18)12-21(11-15(2)22)13-17-6-9-19-20(10-17)25-14-24-19/h4-10,15,22H,3,11-14H2,1-2H3.
What are the key properties of 1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol?
1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol has a molecular weight of 343.42 g/mol, XLogP of 3.20, 8 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-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol is sourced from PubChem (CID 43818285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).