1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

C15H19N3O2 — CID 93254528

IUPAC1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCc1n[nH]c(C)c1CNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H19N3O2/c1-10-13(11(2)18-17-10)8-16-7-12-9-19-14-5-3-4-6-15(14)20-12/h3-6,12,16H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyRQUUKTVSUDOJHA-LBPRGKRZSA-N
MW273.34 g/mol
LogP1.96
Rot. Bonds4

About 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 93254528) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID93254528
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCc1n[nH]c(C)c1CNC[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H19N3O2/c1-10-13(11(2)18-17-10)8-16-7-12-9-19-14-5-3-4-6-15(14)20-12/h3-6,12,16H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1
InChIKeyRQUUKTVSUDOJHA-LBPRGKRZSA-N
XLogP1.96
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine with MolForge

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

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,3-diamine
CID 10680551
5-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]-N,N-dimethylpyridin-2-amine
CID 97244063
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(1-propylpyrrol-2-yl)methyl]methanamine
CID 66410912
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine
CID 83960709
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methoxyethanamine
CID 60719601
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethoxyphenyl)methyl]methanamine
CID 78804473
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N'-propan-2-ylethane-1,2-diamine
CID 113405291
N-[(4-bromothiophen-2-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine;hydrochloride
CID 47009023
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol
CID 43182111

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine (CID 93254528) is 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine is Cc1n[nH]c(C)c1CNC[C@H]1COc2ccccc2O1.
What is the InChIKey of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is RQUUKTVSUDOJHA-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-13(11(2)18-17-10)8-16-7-12-9-19-14-5-3-4-6-15(14)20-12/h3-6,12,16H,7-9H2,1-2H3,(H,17,18)/t12-/m0/s1.
What are the key properties of 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 273.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 93254528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).