N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

C17H21N3O3 — CID 97009872

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCn1cc([C@H]2OCC[C@@H]2CNCc2cccc3c2OCO3)cn1
InChIInChI=1S/C17H21N3O3/c1-20-10-14(9-19-20)16-13(5-6-21-16)8-18-7-12-3-2-4-15-17(12)23-11-22-15/h2-4,9-10,13,16,18H,5-8,11H2,1H3/t13-,16+/m1/s1
InChIKeyCSRLJXNMDCXPKB-CJNGLKHVSA-N
MW315.37 g/mol
LogP2.02
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (PubChem CID 97009872) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
PubChem CID97009872
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
SMILESCn1cc([C@H]2OCC[C@@H]2CNCc2cccc3c2OCO3)cn1
InChIInChI=1S/C17H21N3O3/c1-20-10-14(9-19-20)16-13(5-6-21-16)8-18-7-12-3-2-4-15-17(12)23-11-22-15/h2-4,9-10,13,16,18H,5-8,11H2,1H3/t13-,16+/m1/s1
InChIKeyCSRLJXNMDCXPKB-CJNGLKHVSA-N
XLogP2.02
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-4-ylmethyl)-1-[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009873
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009867
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929306
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1,3,5-trimethylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 95778524
(4S,5R)-4-[(1,3-benzodioxol-4-ylmethylamino)methyl]-1-methyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
CID 129005167
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009844
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-[2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 71929312
1-[(2S,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[(5-methylthiophen-2-yl)methyl]methanamine
CID 97006937
1-cyclopropyl-N-[[(2R,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methyl]methanamine
CID 97217161
1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-[[2-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]methanamine
CID 154761300
1-[(2R,3S)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 97075465
1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 97075466

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine (CID 97009872) is N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is Cn1cc([C@H]2OCC[C@@H]2CNCc2cccc3c2OCO3)cn1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
The InChIKey is CSRLJXNMDCXPKB-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-20-10-14(9-19-20)16-13(5-6-21-16)8-18-7-12-3-2-4-15-17(12)23-11-22-15/h2-4,9-10,13,16,18H,5-8,11H2,1H3/t13-,16+/m1/s1.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine has a molecular weight of 315.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine is sourced from PubChem (CID 97009872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).