(3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

C19H30N2O3 — CID 72931699

IUPAC(3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCOc1cc2c(cc1CN1C[C@@H](N(C)C)[C@H](C(C)C)C1)OCCO2
InChIInChI=1S/C19H30N2O3/c1-13(2)15-11-21(12-16(15)20(3)4)10-14-8-18-19(9-17(14)22-5)24-7-6-23-18/h8-9,13,15-16H,6-7,10-12H2,1-5H3/t15-,16+/m0/s1
InChIKeyLWIRGWHVPKRXGS-JKSUJKDBSA-N
MW334.46 g/mol
LogP2.48
Rot. Bonds5

About (3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine

(3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (PubChem CID 72931699) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is (3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
PubChem CID72931699
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name(3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine
SMILESCOc1cc2c(cc1CN1C[C@@H](N(C)C)[C@H](C(C)C)C1)OCCO2
InChIInChI=1S/C19H30N2O3/c1-13(2)15-11-21(12-16(15)20(3)4)10-14-8-18-19(9-17(14)22-5)24-7-6-23-18/h8-9,13,15-16H,6-7,10-12H2,1-5H3/t15-,16+/m0/s1
InChIKeyLWIRGWHVPKRXGS-JKSUJKDBSA-N
XLogP2.48
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine with MolForge

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Related Compounds

1-[(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81450189
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]piperidine
CID 77086835
(3S,4S)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-morpholin-4-ylpyrrolidin-3-ol
CID 77082837
(3S)-1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N,N-dimethylazepan-3-amine
CID 70779156
4-[1-[1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-yl]ethyl]morpholine
CID 70727914
(1S,5R)-3-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonane
CID 70744314
1-[1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]azetidin-3-yl]-3,5-dimethylpyrazole
CID 77098161
(3S,4R)-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4-phenylpyrrolidin-3-amine
CID 120769852
(2R)-1-(cyclopropylmethyl)-4-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95549429
1-[(7-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]piperidine-3-carboxylic acid
CID 91779862
1-[(3R,4S)-4-hydroxy-1-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706593
(5S)-9-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol
CID 97119868

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine (CID 72931699) is (3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is COc1cc2c(cc1CN1C[C@@H](N(C)C)[C@H](C(C)C)C1)OCCO2.
What is the InChIKey of (3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
The InChIKey is LWIRGWHVPKRXGS-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-13(2)15-11-21(12-16(15)20(3)4)10-14-8-18-19(9-17(14)22-5)24-7-6-23-18/h8-9,13,15-16H,6-7,10-12H2,1-5H3/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine?
(3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine has a molecular weight of 334.46 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N,N-dimethyl-4-propan-2-ylpyrrolidin-3-amine is sourced from PubChem (CID 72931699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).