(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine

C19H27N3O3 — CID 95145236

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
SMILESCOc1c(CN[C@@H](C)c2ccc3c(c2)OCCO3)c(C(C)C)nn1C
InChIInChI=1S/C19H27N3O3/c1-12(2)18-15(19(23-5)22(4)21-18)11-20-13(3)14-6-7-16-17(10-14)25-9-8-24-16/h6-7,10,12-13,20H,8-9,11H2,1-5H3/t13-/m0/s1
InChIKeyPBDFVYAQZUBAOS-ZDUSSCGKSA-N
MW345.44 g/mol
LogP3.17
Rot. Bonds6

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine (PubChem CID 95145236) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
PubChem CID95145236
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine
SMILESCOc1c(CN[C@@H](C)c2ccc3c(c2)OCCO3)c(C(C)C)nn1C
InChIInChI=1S/C19H27N3O3/c1-12(2)18-15(19(23-5)22(4)21-18)11-20-13(3)14-6-7-16-17(10-14)25-9-8-24-16/h6-7,10,12-13,20H,8-9,11H2,1-5H3/t13-/m0/s1
InChIKeyPBDFVYAQZUBAOS-ZDUSSCGKSA-N
XLogP3.17
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 51104731
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]propan-1-amine
CID 51131289
N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-N',N'-dimethyl-1-phenylethane-1,2-diamine
CID 51104816
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]ethanamine
CID 79569729
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,5-dimethoxyphenyl)methyl]ethanamine
CID 95586350
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 134029103
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylpropan-1-amine
CID 43177362
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-(4-morpholin-4-ylphenyl)ethanamine
CID 94816988
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 55109906
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 134029101
1-(furan-2-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]-1-phenylmethanamine
CID 51104814
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-methylsulfanylbutan-1-amine
CID 115716126

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine (CID 95145236) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine is COc1c(CN[C@@H](C)c2ccc3c(c2)OCCO3)c(C(C)C)nn1C.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is PBDFVYAQZUBAOS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-12(2)18-15(19(23-5)22(4)21-18)11-20-13(3)14-6-7-16-17(10-14)25-9-8-24-16/h6-7,10,12-13,20H,8-9,11H2,1-5H3/t13-/m0/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 345.44 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methoxy-1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 95145236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).