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

C14H21IN2O2 — CID 67657979

IUPAC1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(/N=C/CI)cc1
InChIInChI=1S/C14H21IN2O2/c1-11(2)17-9-13(18)10-19-14-5-3-12(4-6-14)16-8-7-15/h3-6,8,11,13,17-18H,7,9-10H2,1-2H3/b16-8+
InChIKeyAGFGTVLFPZXRBE-LZYBPNLTSA-N
MW376.24 g/mol
LogP2.56
Rot. Bonds8

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

1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol (PubChem CID 67657979) has the molecular formula C14H21IN2O2 and a molecular weight of 376.24 g/mol. Its IUPAC name is 1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol
PubChem CID67657979
Molecular FormulaC14H21IN2O2
Molecular Weight376.24 g/mol
Exact Mass376.06
IUPAC Name1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol
SMILESCC(C)NCC(O)COc1ccc(/N=C/CI)cc1
InChIInChI=1S/C14H21IN2O2/c1-11(2)17-9-13(18)10-19-14-5-3-12(4-6-14)16-8-7-15/h3-6,8,11,13,17-18H,7,9-10H2,1-2H3/b16-8+
InChIKeyAGFGTVLFPZXRBE-LZYBPNLTSA-N
XLogP2.56
TPSA53.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.24
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol
CID 6328341
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-[4-[[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]methyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 44537247
1-[4-(1-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 155667891
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
(2R)-1-phenoxy-3-(propan-2-ylamino)propan-2-ol
CID 843464
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
(2S)-1-[4-(hydroxymethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 93481255
1-(propan-2-ylamino)-3-[4-(3-propan-2-yloxypropoxy)phenoxy]propan-2-ol
CID 177126524
(2R)-1-[4-[(1R)-1-hydroxy-2-methoxyethyl]phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 12760476
1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol;ethanol
CID 70528605
1-[4-(2-ethylsulfanylethoxy)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CID 71364968

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The IUPAC name of 1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol (CID 67657979) is 1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol.
What is the SMILES notation for 1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The canonical SMILES for 1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol is CC(C)NCC(O)COc1ccc(/N=C/CI)cc1.
What is the InChIKey of 1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
The InChIKey is AGFGTVLFPZXRBE-LZYBPNLTSA-N. The full InChI is InChI=1S/C14H21IN2O2/c1-11(2)17-9-13(18)10-19-14-5-3-12(4-6-14)16-8-7-15/h3-6,8,11,13,17-18H,7,9-10H2,1-2H3/b16-8+.
What are the key properties of 1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol?
1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol has a molecular weight of 376.24 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-iodoethylideneamino)phenoxy]-3-(propan-2-ylamino)propan-2-ol is sourced from PubChem (CID 67657979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).