(2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol

C17H26N4O2 — CID 76959364

IUPAC(2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol
SMILESCc1nn(C)c(C)c1NCCNC[C@H](O)COc1ccccc1
InChIInChI=1S/C17H26N4O2/c1-13-17(14(2)21(3)20-13)19-10-9-18-11-15(22)12-23-16-7-5-4-6-8-16/h4-8,15,18-19,22H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyCRKZWPJRHFAGCJ-HNNXBMFYSA-N
MW318.42 g/mol
LogP1.48
Rot. Bonds9

About (2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol

(2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol (PubChem CID 76959364) has the molecular formula C17H26N4O2 and a molecular weight of 318.42 g/mol. Its IUPAC name is (2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol
PubChem CID76959364
Molecular FormulaC17H26N4O2
Molecular Weight318.42 g/mol
Exact Mass318.21
IUPAC Name(2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol
SMILESCc1nn(C)c(C)c1NCCNC[C@H](O)COc1ccccc1
InChIInChI=1S/C17H26N4O2/c1-13-17(14(2)21(3)20-13)19-10-9-18-11-15(22)12-23-16-7-5-4-6-8-16/h4-8,15,18-19,22H,9-12H2,1-3H3/t15-/m0/s1
InChIKeyCRKZWPJRHFAGCJ-HNNXBMFYSA-N
XLogP1.48
TPSA71.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-phenoxy-3-[2-[(2,5,6-trimethylpyrimidin-4-yl)amino]ethylamino]propan-2-ol
CID 12818857
1-[2-(2,6-dichloroanilino)ethylamino]-3-phenoxypropan-2-ol
CID 3054449
5-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,2,4-trimethylpyrazol-3-one
CID 12818856
6-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethylamino]-1,3,5-trimethylpyrimidine-2,4-dione
CID 12818859
(2R)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]amino]-3-phenoxypropan-2-ol
CID 7037801
(2S)-1-[2-(benzylamino)ethylamino]-3-phenoxypropan-2-ol
CID 129389592
(2R)-1-[[3-[[(2R)-2-hydroxy-3-phenoxypropyl]amino]-2,2-dimethylpropyl]amino]-3-phenoxypropan-2-ol
CID 40580003
1-[2-(3-aminoanilino)ethylamino]-3-phenoxypropan-2-ol
CID 3030927
1-[2-(2,6-dichloroanilino)ethylamino]-3-(4-methoxyphenoxy)propan-2-ol
CID 110171574
1-[(2-hydroxy-3-phenoxypropyl)amino]-2-methylpropan-2-ol
CID 63239730
1-[2-(2-methylpropoxy)ethylamino]-3-phenoxypropan-2-ol
CID 115585680
N-[2-[(2-hydroxy-3-phenoxypropyl)amino]ethyl]-2-methylbenzamide
CID 70545546

Frequently Asked Questions

What is the IUPAC name of (2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol?
The IUPAC name of (2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol (CID 76959364) is (2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol?
The canonical SMILES for (2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol is Cc1nn(C)c(C)c1NCCNC[C@H](O)COc1ccccc1.
What is the InChIKey of (2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol?
The InChIKey is CRKZWPJRHFAGCJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N4O2/c1-13-17(14(2)21(3)20-13)19-10-9-18-11-15(22)12-23-16-7-5-4-6-8-16/h4-8,15,18-19,22H,9-12H2,1-3H3/t15-/m0/s1.
What are the key properties of (2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol?
(2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol has a molecular weight of 318.42 g/mol, XLogP of 1.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-phenoxy-3-[2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethylamino]propan-2-ol is sourced from PubChem (CID 76959364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).