N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine

C19H27N3O3 — CID 96510842

IUPACN-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCCn1cc([C@@H]2OCC[C@H]2CNCc2ccc(OC)c(OC)c2)cn1
InChIInChI=1S/C19H27N3O3/c1-4-22-13-16(12-21-22)19-15(7-8-25-19)11-20-10-14-5-6-17(23-2)18(9-14)24-3/h5-6,9,12-13,15,19-20H,4,7-8,10-11H2,1-3H3/t15-,19+/m0/s1
InChIKeyMFXANRUBQQPVFI-HNAYVOBHSA-N
MW345.44 g/mol
LogP2.79
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine

N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 96510842) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID96510842
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCCn1cc([C@@H]2OCC[C@H]2CNCc2ccc(OC)c(OC)c2)cn1
InChIInChI=1S/C19H27N3O3/c1-4-22-13-16(12-21-22)19-15(7-8-25-19)11-20-10-14-5-6-17(23-2)18(9-14)24-3/h5-6,9,12-13,15,19-20H,4,7-8,10-11H2,1-3H3/t15-,19+/m0/s1
InChIKeyMFXANRUBQQPVFI-HNAYVOBHSA-N
XLogP2.79
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96510824
N-[(2,4-dimethoxyphenyl)methyl]-1-[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929102
N-[(2,3-dimethoxyphenyl)methyl]-1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 96997518
N-[(1-ethylpyrazol-4-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97060263
1-[(2S,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(2-methoxy-3-pyridinyl)methyl]methanamine
CID 154761301
N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1H-pyrazol-4-yl)oxan-3-yl]methanamine
CID 154761599
1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]methanamine
CID 96997495
1-[(2S,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-(furan-2-ylmethyl)methanamine
CID 96997531
1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-(furan-2-ylmethyl)methanamine
CID 96997534
N-[[2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 113344558
1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-(pyridin-2-ylmethyl)methanamine
CID 97060259
1-[(2R,3R)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]methanamine
CID 96510930

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 96510842) is N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine is CCn1cc([C@@H]2OCC[C@H]2CNCc2ccc(OC)c(OC)c2)cn1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is MFXANRUBQQPVFI-HNAYVOBHSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-4-22-13-16(12-21-22)19-15(7-8-25-19)11-20-10-14-5-6-17(23-2)18(9-14)24-3/h5-6,9,12-13,15,19-20H,4,7-8,10-11H2,1-3H3/t15-,19+/m0/s1.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 345.44 g/mol, XLogP of 2.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-1-[(2R,3S)-2-(1-ethylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 96510842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).