N-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

C20H30N4O — CID 56906671

IUPACN-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCN(Cc1cnn(C)c1)C[C@H]1CC[C@@H](Cc2cccc(CN)c2)O1
InChIInChI=1S/C20H30N4O/c1-3-24(14-18-12-22-23(2)13-18)15-20-8-7-19(25-20)10-16-5-4-6-17(9-16)11-21/h4-6,9,12-13,19-20H,3,7-8,10-11,14-15,21H2,1-2H3/t19-,20+/m0/s1
InChIKeyBUKXBDSQRSDWLJ-VQTJNVASSA-N
MW342.49 g/mol
LogP2.49
Rot. Bonds8

About N-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine

N-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (PubChem CID 56906671) has the molecular formula C20H30N4O and a molecular weight of 342.49 g/mol. Its IUPAC name is N-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
PubChem CID56906671
Molecular FormulaC20H30N4O
Molecular Weight342.49 g/mol
Exact Mass342.24
IUPAC NameN-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
SMILESCCN(Cc1cnn(C)c1)C[C@H]1CC[C@@H](Cc2cccc(CN)c2)O1
InChIInChI=1S/C20H30N4O/c1-3-24(14-18-12-22-23(2)13-18)15-20-8-7-19(25-20)10-16-5-4-6-17(9-16)11-21/h4-6,9,12-13,19-20H,3,7-8,10-11,14-15,21H2,1-2H3/t19-,20+/m0/s1
InChIKeyBUKXBDSQRSDWLJ-VQTJNVASSA-N
XLogP2.49
TPSA56.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-fluorobenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]morpholine
CID 45190633
(4-fluorobenzyl)[(1-isopropyl-1H-pyrazol-4-yl)methyl](tetrahydrofuran-2-ylmethyl)amine
CID 46998990
4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile
CID 56889483
[4-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]phenyl]methanol
CID 56901167
3-[[(2S,5R)-5-[[ethyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]oxolan-2-yl]methyl]benzonitrile
CID 56911740
N-[[3-(cyclopentyloxymethyl)phenyl]methyl]-1-(1-methylpyrazol-4-yl)ethanamine
CID 84587706
N-benzyl-N-methyl-1-[2-[(1-methylpyrazol-4-yl)methyl]-6-oxa-2-azaspiro[3.4]octan-7-yl]methanamine
CID 118738986
4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)benzyl]morpholine
CID 45234546
4-[3-(1H-pyrazol-1-yl)propyl]-2-[3-(trifluoromethyl)benzyl]morpholine
CID 45247642
4-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)benzyl]morpholine
CID 45251126
N-[(1-methylpyrazol-4-yl)methyl]-2-(oxolan-3-yl)-1-phenylethanamine
CID 75388154
N-[(1-ethenylpyrazol-4-yl)methyl]-1-(oxolan-2-yl)-1-phenylmethanamine
CID 121534893

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The IUPAC name of N-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine (CID 56906671) is N-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine.
What is the SMILES notation for N-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The canonical SMILES for N-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is CCN(Cc1cnn(C)c1)C[C@H]1CC[C@@H](Cc2cccc(CN)c2)O1.
What is the InChIKey of N-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
The InChIKey is BUKXBDSQRSDWLJ-VQTJNVASSA-N. The full InChI is InChI=1S/C20H30N4O/c1-3-24(14-18-12-22-23(2)13-18)15-20-8-7-19(25-20)10-16-5-4-6-17(9-16)11-21/h4-6,9,12-13,19-20H,3,7-8,10-11,14-15,21H2,1-2H3/t19-,20+/m0/s1.
What are the key properties of N-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine?
N-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine has a molecular weight of 342.49 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,5S)-5-[[3-(aminomethyl)phenyl]methyl]oxolan-2-yl]methyl]-N-[(1-methylpyrazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 56906671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).