(2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol

C19H33NO5 — CID 94005035

IUPAC(2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccc(COCOCCOC(C)C)cc1
InChIInChI=1S/C19H33NO5/c1-15(2)20-11-18(21)13-25-19-7-5-17(6-8-19)12-23-14-22-9-10-24-16(3)4/h5-8,15-16,18,20-21H,9-14H2,1-4H3/t18-/m0/s1
InChIKeyNGCBVUSSEGADND-SFHVURJKSA-N
MW355.48 g/mol
LogP2.34
Rot. Bonds14

About (2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol

(2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol (PubChem CID 94005035) has the molecular formula C19H33NO5 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol
PubChem CID94005035
Molecular FormulaC19H33NO5
Molecular Weight355.48 g/mol
Exact Mass355.24
IUPAC Name(2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol
SMILESCC(C)NC[C@H](O)COc1ccc(COCOCCOC(C)C)cc1
InChIInChI=1S/C19H33NO5/c1-15(2)20-11-18(21)13-25-19-7-5-17(6-8-19)12-23-14-22-9-10-24-16(3)4/h5-8,15-16,18,20-21H,9-14H2,1-4H3/t18-/m0/s1
InChIKeyNGCBVUSSEGADND-SFHVURJKSA-N
XLogP2.34
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(propan-2-ylamino)-3-[4-[2-(2-propan-2-yloxyethoxy)ethyl]phenoxy]propan-2-ol
CID 4713278
1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethyl)phenoxy]propan-2-ol
CID 59432716
1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol
CID 177126524
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
[(2S)-2-hydroxy-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propyl]-propan-2-ylazanium
CID 36688099
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-[4-[2-(2-ethoxyethoxy)ethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 22056552
1-(propan-2-ylamino)-3-[4-(2-propoxyethyl)phenoxy]propan-2-ol
CID 71336051
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
methanol;1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 175047598
1-[2-(4-ethylphenoxy)ethoxy]-3-(propan-2-ylamino)propan-2-ol
CID 4106588

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol (CID 94005035) is (2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol is CC(C)NC[C@H](O)COc1ccc(COCOCCOC(C)C)cc1.
What is the InChIKey of (2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol?
The InChIKey is NGCBVUSSEGADND-SFHVURJKSA-N. The full InChI is InChI=1S/C19H33NO5/c1-15(2)20-11-18(21)13-25-19-7-5-17(6-8-19)12-23-14-22-9-10-24-16(3)4/h5-8,15-16,18,20-21H,9-14H2,1-4H3/t18-/m0/s1.
What are the key properties of (2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol?
(2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol has a molecular weight of 355.48 g/mol, XLogP of 2.34, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethoxymethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 94005035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).