(3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol

C16H24N2O4 — CID 167946449

IUPAC(3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol
SMILESCOc1cc(CN(C)C[C@@H]2C[C@@H](O)CN2)cc2c1OCCO2
InChIInChI=1S/C16H24N2O4/c1-18(10-12-7-13(19)8-17-12)9-11-5-14(20-2)16-15(6-11)21-3-4-22-16/h5-6,12-13,17,19H,3-4,7-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyNLKLAFHIGGXLBQ-QWHCGFSZSA-N
MW308.38 g/mol
LogP0.62
Rot. Bonds5

About (3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol

(3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol (PubChem CID 167946449) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol
PubChem CID167946449
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol
SMILESCOc1cc(CN(C)C[C@@H]2C[C@@H](O)CN2)cc2c1OCCO2
InChIInChI=1S/C16H24N2O4/c1-18(10-12-7-13(19)8-17-12)9-11-5-14(20-2)16-15(6-11)21-3-4-22-16/h5-6,12-13,17,19H,3-4,7-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyNLKLAFHIGGXLBQ-QWHCGFSZSA-N
XLogP0.62
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(3-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 66054578
2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pyrrolidine
CID 113441439
3-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]cyclopentan-1-ol
CID 103270686
(3R,5S)-5-[[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-methylamino]methyl]pyrrolidin-3-ol
CID 167940575
1-cyclobutyl-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60790517
[1-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]cyclopropyl]methanol
CID 115763038
2-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]prop-2-en-1-amine
CID 115635519
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine
CID 115696385
N-methyl-1-pyrrolidin-2-yl-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 106602528
2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-N,N-dimethylacetamide
CID 60658456
5-[(4-methoxy-N-methylanilino)methyl]pyrrolidin-3-ol
CID 66056361

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol (CID 167946449) is (3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol is COc1cc(CN(C)C[C@@H]2C[C@@H](O)CN2)cc2c1OCCO2.
What is the InChIKey of (3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol?
The InChIKey is NLKLAFHIGGXLBQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-18(10-12-7-13(19)8-17-12)9-11-5-14(20-2)16-15(6-11)21-3-4-22-16/h5-6,12-13,17,19H,3-4,7-10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of (3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol?
(3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol has a molecular weight of 308.38 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 167946449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).