1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine

C17H24N4O — CID 128976696

IUPAC1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
SMILESCN1CCO[C@@H](CNCc2ccn(C)n2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H24N4O/c1-20-10-11-22-16(17(20)14-6-4-3-5-7-14)13-18-12-15-8-9-21(2)19-15/h3-9,16-18H,10-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyKTMLSVGELKDEFZ-IRXDYDNUSA-N
MW300.41 g/mol
LogP1.58
Rot. Bonds5

About 1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine

1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine (PubChem CID 128976696) has the molecular formula C17H24N4O and a molecular weight of 300.41 g/mol. Its IUPAC name is 1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
PubChem CID128976696
Molecular FormulaC17H24N4O
Molecular Weight300.41 g/mol
Exact Mass300.20
IUPAC Name1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine
SMILESCN1CCO[C@@H](CNCc2ccn(C)n2)[C@@H]1c1ccccc1
InChIInChI=1S/C17H24N4O/c1-20-10-11-22-16(17(20)14-6-4-3-5-7-14)13-18-12-15-8-9-21(2)19-15/h3-9,16-18H,10-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyKTMLSVGELKDEFZ-IRXDYDNUSA-N
XLogP1.58
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.41
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine (CID 128976696) is 1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine is CN1CCO[C@@H](CNCc2ccn(C)n2)[C@@H]1c1ccccc1.
What is the InChIKey of 1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
The InChIKey is KTMLSVGELKDEFZ-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H24N4O/c1-20-10-11-22-16(17(20)14-6-4-3-5-7-14)13-18-12-15-8-9-21(2)19-15/h3-9,16-18H,10-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine?
1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine has a molecular weight of 300.41 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S)-4-methyl-3-phenylmorpholin-2-yl]-N-[(1-methylpyrazol-3-yl)methyl]methanamine is sourced from PubChem (CID 128976696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).