(2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol

C14H29NO2 — CID 41300677

IUPAC(2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
SMILESC=CCOC[C@@H](O)CNC(C)(C)CC(C)(C)C
InChIInChI=1S/C14H29NO2/c1-7-8-17-10-12(16)9-15-14(5,6)11-13(2,3)4/h7,12,15-16H,1,8-11H2,2-6H3/t12-/m0/s1
InChIKeyBXKRJQGZBYTQRP-LBPRGKRZSA-N
MW243.39 g/mol
LogP2.35
Rot. Bonds8

About (2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol

(2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol (PubChem CID 41300677) has the molecular formula C14H29NO2 and a molecular weight of 243.39 g/mol. Its IUPAC name is (2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
PubChem CID41300677
Molecular FormulaC14H29NO2
Molecular Weight243.39 g/mol
Exact Mass243.22
IUPAC Name(2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
SMILESC=CCOC[C@@H](O)CNC(C)(C)CC(C)(C)C
InChIInChI=1S/C14H29NO2/c1-7-8-17-10-12(16)9-15-14(5,6)11-13(2,3)4/h7,12,15-16H,1,8-11H2,2-6H3/t12-/m0/s1
InChIKeyBXKRJQGZBYTQRP-LBPRGKRZSA-N
XLogP2.35
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 63934217
1-(2-ethoxyethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 54940811
(2S)-1-(1-adamantylmethoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 41474497
1-(1-methoxypropan-2-yloxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 106989714
1-hydrazinyl-3-prop-2-enoxypropan-2-ol
CID 130123997
(2-hydroxy-3-prop-2-enoxypropyl) 2,2,4,4-tetramethylpentanoate
CID 174357198
1-(3,5-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol chloride
CID 21237849
1-ethoxy-3-prop-2-enoxypropan-2-ol
CID 10953806
ethyl 3-hydroxy-4-(2,4,4-trimethylpentan-2-ylamino)butanoate
CID 103246903
1-(2-methylbutan-2-ylamino)-3-(2-methylpropoxy)propan-2-ol
CID 60903847
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 7013004
1-ethoxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propan-2-ol
CID 172513845

Frequently Asked Questions

What is the IUPAC name of (2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
The IUPAC name of (2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol (CID 41300677) is (2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol.
What is the SMILES notation for (2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
The canonical SMILES for (2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol is C=CCOC[C@@H](O)CNC(C)(C)CC(C)(C)C.
What is the InChIKey of (2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
The InChIKey is BXKRJQGZBYTQRP-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H29NO2/c1-7-8-17-10-12(16)9-15-14(5,6)11-13(2,3)4/h7,12,15-16H,1,8-11H2,2-6H3/t12-/m0/s1.
What are the key properties of (2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol?
(2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol has a molecular weight of 243.39 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-prop-2-enoxy-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol is sourced from PubChem (CID 41300677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).