1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one

C22H37NO3 — CID 98126446

IUPAC1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one
SMILESCCCCCCCC(=O)c1c(C)cc(C)cc1OC[C@H](O)CNC(C)C
InChIInChI=1S/C22H37NO3/c1-6-7-8-9-10-11-20(25)22-18(5)12-17(4)13-21(22)26-15-19(24)14-23-16(2)3/h12-13,16,19,23-24H,6-11,14-15H2,1-5H3/t19-/m1/s1
InChIKeyGRTPFCLIFDQQAH-LJQANCHMSA-N
MW363.54 g/mol
LogP4.58
Rot. Bonds13

About 1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one

1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one (PubChem CID 98126446) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is 1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one.

Molecular Properties

Compound Name1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one
PubChem CID98126446
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one
SMILESCCCCCCCC(=O)c1c(C)cc(C)cc1OC[C@H](O)CNC(C)C
InChIInChI=1S/C22H37NO3/c1-6-7-8-9-10-11-20(25)22-18(5)12-17(4)13-21(22)26-15-19(24)14-23-16(2)3/h12-13,16,19,23-24H,6-11,14-15H2,1-5H3/t19-/m1/s1
InChIKeyGRTPFCLIFDQQAH-LJQANCHMSA-N
XLogP4.58
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.54
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol;octadecanoic acid
CID 70496276
1-[3-(heptoxymethyl)-4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propan-1-one
CID 97301213
1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride
CID 70531936
(2,3,5-trimethylphenyl) octanoate
CID 177246695
N-[2-hydroxy-3-(2-methylphenoxy)propyl]heptanamide
CID 84564095
1-[2,4-dihydroxy-6-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-3-methylbutan-1-one
CID 134134104
1-[2-[(2R)-3-chloro-2-hydroxypropoxy]-4,6-dimethylphenyl]ethanone
CID 125472694
7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one
CID 106681678
1-(2-butylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 21124908
1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 70614510
N-hexyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3-prop-2-enylbenzamide
CID 14853059
1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107283636

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one?
The IUPAC name of 1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one (CID 98126446) is 1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one.
What is the SMILES notation for 1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one?
The canonical SMILES for 1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one is CCCCCCCC(=O)c1c(C)cc(C)cc1OC[C@H](O)CNC(C)C.
What is the InChIKey of 1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one?
The InChIKey is GRTPFCLIFDQQAH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H37NO3/c1-6-7-8-9-10-11-20(25)22-18(5)12-17(4)13-21(22)26-15-19(24)14-23-16(2)3/h12-13,16,19,23-24H,6-11,14-15H2,1-5H3/t19-/m1/s1.
What are the key properties of 1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one?
1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one has a molecular weight of 363.54 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one is sourced from PubChem (CID 98126446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).