(2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine

C13H25N3O — CID 95285990

IUPAC(2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine
SMILESCc1cnn([C@@H](C)[C@@H](C)NCCOC(C)C)c1
InChIInChI=1S/C13H25N3O/c1-10(2)17-7-6-14-12(4)13(5)16-9-11(3)8-15-16/h8-10,12-14H,6-7H2,1-5H3/t12-,13+/m1/s1
InChIKeyJAXITAROJBJWFX-OLZOCXBDSA-N
MW239.36 g/mol
LogP2.16
Rot. Bonds7

About (2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine

(2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine (PubChem CID 95285990) has the molecular formula C13H25N3O and a molecular weight of 239.36 g/mol. Its IUPAC name is (2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine.

Molecular Properties

Compound Name(2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine
PubChem CID95285990
Molecular FormulaC13H25N3O
Molecular Weight239.36 g/mol
Exact Mass239.20
IUPAC Name(2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine
SMILESCc1cnn([C@@H](C)[C@@H](C)NCCOC(C)C)c1
InChIInChI=1S/C13H25N3O/c1-10(2)17-7-6-14-12(4)13(5)16-9-11(3)8-15-16/h8-10,12-14H,6-7H2,1-5H3/t12-,13+/m1/s1
InChIKeyJAXITAROJBJWFX-OLZOCXBDSA-N
XLogP2.16
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]butan-2-amine
CID 95295298
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-[2-(1,2,4-triazol-1-yl)ethyl]butan-2-amine
CID 95290323
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(pyridin-4-ylmethyl)butan-2-amine
CID 95286279
N-[2-[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
CID 95319042
N-[2-[[(2R,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]ethyl]benzenesulfonamide
CID 95319041
(2R,3R)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95291818
(2R,3S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(4-methylpyrazol-1-yl)butan-2-amine
CID 95291817
(2S,3R)-3-(4-methylpyrazol-1-yl)-N-(1,3-thiazol-4-ylmethyl)butan-2-amine
CID 95304965
(2R,3R)-3-(4-methylpyrazol-1-yl)-N-(thiophen-3-ylmethyl)butan-2-amine
CID 95291194
1-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]cyclohexan-1-ol
CID 95614017
3-[[(2S,3R)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]-N-[(1S)-1-phenylethyl]propanamide
CID 95614058
2-[[[(2S,3S)-3-(4-methylpyrazol-1-yl)butan-2-yl]amino]methyl]benzonitrile
CID 95613985

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine?
The IUPAC name of (2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine (CID 95285990) is (2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine.
What is the SMILES notation for (2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine?
The canonical SMILES for (2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine is Cc1cnn([C@@H](C)[C@@H](C)NCCOC(C)C)c1.
What is the InChIKey of (2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine?
The InChIKey is JAXITAROJBJWFX-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H25N3O/c1-10(2)17-7-6-14-12(4)13(5)16-9-11(3)8-15-16/h8-10,12-14H,6-7H2,1-5H3/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine?
(2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine has a molecular weight of 239.36 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-(4-methylpyrazol-1-yl)-N-(2-propan-2-yloxyethyl)butan-2-amine is sourced from PubChem (CID 95285990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).