[5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine

C15H21ClN2O3 — CID 117497798

IUPAC[5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1c(Cl)cc2c(c1C1CC(CN)CN1C)OCCO2
InChIInChI=1S/C15H21ClN2O3/c1-18-8-9(7-17)5-11(18)13-14(19-2)10(16)6-12-15(13)21-4-3-20-12/h6,9,11H,3-5,7-8,17H2,1-2H3
InChIKeyXZJNLLDEFABCHX-UHFFFAOYSA-N
MW312.80 g/mol
LogP2.07
Rot. Bonds3

About [5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine

[5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine (PubChem CID 117497798) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is [5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine
PubChem CID117497798
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Name[5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine
SMILESCOc1c(Cl)cc2c(c1C1CC(CN)CN1C)OCCO2
InChIInChI=1S/C15H21ClN2O3/c1-18-8-9(7-17)5-11(18)13-14(19-2)10(16)6-12-15(13)21-4-3-20-12/h6,9,11H,3-5,7-8,17H2,1-2H3
InChIKeyXZJNLLDEFABCHX-UHFFFAOYSA-N
XLogP2.07
TPSA56.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 117457691
[5-(5-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 117484465
[5-(5-chloro-2,3-dihydro-1,4-benzodioxin-8-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 117454617
[5-(5-chloro-2-ethyl-3,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117497916
[5-(5-chloro-3-fluoro-2,4-dimethoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117487608
[5-(6-chloro-3-methoxy-2,4-dimethylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117454718
[5-(4-methoxy-2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-8-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 117489756
[5-(5-chloro-1,3-benzodioxol-4-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 117425247
[5-(5-chloro-2,3-dimethoxy-4-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117481351
[5-(3-chloro-2-fluoro-6-methoxy-5-methylphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117462547
4-[4-(aminomethyl)-1-methylpyrrolidin-2-yl]-6-chloro-2-fluoro-3-methoxyphenol
CID 117466485
[5-(2,5-dichloro-4-methoxyphenyl)-1-methylpyrrolidin-3-yl]methanamine
CID 117467090

Frequently Asked Questions

What is the IUPAC name of [5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine?
The IUPAC name of [5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine (CID 117497798) is [5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine is COc1c(Cl)cc2c(c1C1CC(CN)CN1C)OCCO2.
What is the InChIKey of [5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine?
The InChIKey is XZJNLLDEFABCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-18-8-9(7-17)5-11(18)13-14(19-2)10(16)6-12-15(13)21-4-3-20-12/h6,9,11H,3-5,7-8,17H2,1-2H3.
What are the key properties of [5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine?
[5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine has a molecular weight of 312.80 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-1-methylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 117497798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).