(2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine

C18H25N3O — CID 129370432

IUPAC(2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine
SMILESCCn1cc(CN[C@H]2CCCO[C@@H]2c2ccc(C)cc2)cn1
InChIInChI=1S/C18H25N3O/c1-3-21-13-15(12-20-21)11-19-17-5-4-10-22-18(17)16-8-6-14(2)7-9-16/h6-9,12-13,17-19H,3-5,10-11H2,1-2H3/t17-,18+/m0/s1
InChIKeyTYVFBOLKDXOCLJ-ZWKOTPCHSA-N
MW299.42 g/mol
LogP3.22
Rot. Bonds5

About (2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine

(2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine (PubChem CID 129370432) has the molecular formula C18H25N3O and a molecular weight of 299.42 g/mol. Its IUPAC name is (2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine
PubChem CID129370432
Molecular FormulaC18H25N3O
Molecular Weight299.42 g/mol
Exact Mass299.20
IUPAC Name(2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine
SMILESCCn1cc(CN[C@H]2CCCO[C@@H]2c2ccc(C)cc2)cn1
InChIInChI=1S/C18H25N3O/c1-3-21-13-15(12-20-21)11-19-17-5-4-10-22-18(17)16-8-6-14(2)7-9-16/h6-9,12-13,17-19H,3-5,10-11H2,1-2H3/t17-,18+/m0/s1
InChIKeyTYVFBOLKDXOCLJ-ZWKOTPCHSA-N
XLogP3.22
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine
CID 97336721
2-(3,4-difluorophenyl)-N-[(1-ethylpyrazol-4-yl)methyl]oxolan-3-amine
CID 75445170
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[4-[(R)-methylsulfinyl]phenyl]methyl]oxan-3-amine
CID 129342159
(2R,3S)-2-(1-methylpyrazol-4-yl)-N-[(1-methylpyrazol-4-yl)methyl]oxan-3-amine
CID 129007130
(2R,3S)-2-(4-methylphenyl)-N-(pyridin-4-ylmethyl)oxan-3-amine
CID 124508072
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)oxan-3-amine
CID 129007116
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]oxan-3-amine
CID 129005578
N-[(2R,3S)-2-(4-methylphenyl)oxan-3-yl]-3-(1-methylpyrazol-4-yl)propanamide
CID 95964717
[2-[(1-ethylpyrazol-4-yl)methylamino]cyclopentyl]methanol
CID 115655039
(2R,3S)-2-(1-ethylpyrazol-4-yl)-N-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]oxan-3-amine
CID 129003334
2-(chloromethyl)-N-[(1-ethylpyrazol-4-yl)methyl]cyclohexan-1-amine
CID 106365342
(2R,3S)-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)-2-(1-ethylpyrazol-4-yl)oxan-3-amine
CID 128992535

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine?
The IUPAC name of (2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine (CID 129370432) is (2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine.
What is the SMILES notation for (2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine?
The canonical SMILES for (2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine is CCn1cc(CN[C@H]2CCCO[C@@H]2c2ccc(C)cc2)cn1.
What is the InChIKey of (2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine?
The InChIKey is TYVFBOLKDXOCLJ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C18H25N3O/c1-3-21-13-15(12-20-21)11-19-17-5-4-10-22-18(17)16-8-6-14(2)7-9-16/h6-9,12-13,17-19H,3-5,10-11H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of (2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine?
(2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine has a molecular weight of 299.42 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[(1-ethylpyrazol-4-yl)methyl]-2-(4-methylphenyl)oxan-3-amine is sourced from PubChem (CID 129370432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).