N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine

C19H25N3O3 — CID 96510824

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCCn1cc([C@H]2OCC[C@H]2CNCc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C19H25N3O3/c1-2-22-13-16(12-21-22)19-15(5-6-25-19)11-20-10-14-3-4-17-18(9-14)24-8-7-23-17/h3-4,9,12-13,15,19-20H,2,5-8,10-11H2,1H3/t15-,19-/m0/s1
InChIKeyIKHJGKTZGOIDNQ-KXBFYZLASA-N
MW343.43 g/mol
LogP2.54
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 96510824) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID96510824
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCCn1cc([C@H]2OCC[C@H]2CNCc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C19H25N3O3/c1-2-22-13-16(12-21-22)19-15(5-6-25-19)11-20-10-14-3-4-17-18(9-14)24-8-7-23-17/h3-4,9,12-13,15,19-20H,2,5-8,10-11H2,1H3/t15-,19-/m0/s1
InChIKeyIKHJGKTZGOIDNQ-KXBFYZLASA-N
XLogP2.54
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 96510824) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine is CCn1cc([C@H]2OCC[C@H]2CNCc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is IKHJGKTZGOIDNQ-KXBFYZLASA-N. The full InChI is InChI=1S/C19H25N3O3/c1-2-22-13-16(12-21-22)19-15(5-6-25-19)11-20-10-14-3-4-17-18(9-14)24-8-7-23-17/h3-4,9,12-13,15,19-20H,2,5-8,10-11H2,1H3/t15-,19-/m0/s1.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 343.43 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 96510824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).