(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine

C16H22N4O2 — CID 99929254

IUPAC(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
SMILESCCn1ncnc1CN(C)[C@@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H22N4O2/c1-4-20-16(17-11-18-20)10-19(3)12(2)13-5-6-14-15(9-13)22-8-7-21-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3/t12-/m0/s1
InChIKeyROEPGQCNAALQIG-LBPRGKRZSA-N
MW302.38 g/mol
LogP2.26
Rot. Bonds5

About (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine

(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine (PubChem CID 99929254) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
PubChem CID99929254
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
SMILESCCn1ncnc1CN(C)[C@@H](C)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H22N4O2/c1-4-20-16(17-11-18-20)10-19(3)12(2)13-5-6-14-15(9-13)22-8-7-21-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3/t12-/m0/s1
InChIKeyROEPGQCNAALQIG-LBPRGKRZSA-N
XLogP2.26
TPSA52.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(2S)-butan-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 89291173
N-[(3-cyclopropyl-1H-pyrazol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylethanamine;2,2,2-trifluoroacetic acid
CID 154891916
6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 22951095
(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 26329964
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[[5-methyl-2-(2-methylphenyl)-1,3-oxazol-4-yl]methyl]ethanamine
CID 26329967
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-methylethanamine
CID 45220191
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
CID 114981251
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-(2-ethyl-1,2,4-triazol-3-yl)ethanol
CID 105109204
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]ethanamine
CID 56854486
2-[2-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl-methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 131944264
2-chloro-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N,N-dimethylethanamine
CID 82084796
3-(2,3-dihydro-1,4-benzodioxin-6-yl)butan-1-ol
CID 82077632

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine?
The IUPAC name of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine (CID 99929254) is (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine.
What is the SMILES notation for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine?
The canonical SMILES for (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine is CCn1ncnc1CN(C)[C@@H](C)c1ccc2c(c1)OCCO2.
What is the InChIKey of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine?
The InChIKey is ROEPGQCNAALQIG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-4-20-16(17-11-18-20)10-19(3)12(2)13-5-6-14-15(9-13)22-8-7-21-14/h5-6,9,11-12H,4,7-8,10H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine?
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine has a molecular weight of 302.38 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 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-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine is sourced from PubChem (CID 99929254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).