2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one

C14H21NO3 — CID 68742963

IUPAC2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one
SMILESCC(O)CNCc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C14H21NO3/c1-10(16)8-15-9-11-4-6-12(7-5-11)13(17)14(2,3)18/h4-7,10,15-16,18H,8-9H2,1-3H3
InChIKeyNYGFDPOQRZSRCV-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.11
Rot. Bonds6

About 2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one

2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one (PubChem CID 68742963) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one
PubChem CID68742963
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one
SMILESCC(O)CNCc1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C14H21NO3/c1-10(16)8-15-9-11-4-6-12(7-5-11)13(17)14(2,3)18/h4-7,10,15-16,18H,8-9H2,1-3H3
InChIKeyNYGFDPOQRZSRCV-UHFFFAOYSA-N
XLogP1.11
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[(4-tert-butylphenyl)methylamino]propan-2-ol
CID 39244971
1-[(4-methylphenyl)methylamino]propan-2-ol;hydrochloride
CID 17290382
1-[(4-propan-2-ylphenyl)methylamino]propan-2-ol
CID 4723365
(2S)-1-(benzylamino)propan-2-ol
CID 964914
1-[(4-chlorophenyl)methylamino]propan-2-ol;hydrochloride
CID 17290383
2-hydroxy-1-[4-(1-hydroxyethyl)phenyl]-2-methylpropan-1-one
CID 66718665
1-[(3,4-dimethylphenyl)methylamino]propan-2-ol
CID 43220826
(2S)-1-[[4-(methoxymethyl)phenyl]methylamino]propan-2-ol
CID 103884134
2-hydroxy-1-[4-(2-hydroxypropoxy)phenyl]-2-methylpropan-1-one
CID 66648781
(2S)-1-(pyridin-4-ylmethylamino)propan-2-ol
CID 964925
2-hydroxy-1-[4-[[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-2-methylpropan-1-one
CID 68738644
3-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 68791945

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one?
The IUPAC name of 2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one (CID 68742963) is 2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one?
The canonical SMILES for 2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one is CC(O)CNCc1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of 2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one?
The InChIKey is NYGFDPOQRZSRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(16)8-15-9-11-4-6-12(7-5-11)13(17)14(2,3)18/h4-7,10,15-16,18H,8-9H2,1-3H3.
What are the key properties of 2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one?
2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one has a molecular weight of 251.33 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[(2-hydroxypropylamino)methyl]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 68742963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).