1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone

C14H21NO3 — CID 79600216

IUPAC1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(CCCO)C(C)C)cc1O
InChIInChI=1S/C14H21NO3/c1-10(2)15(7-4-8-16)12-5-6-13(11(3)17)14(18)9-12/h5-6,9-10,16,18H,4,7-8H2,1-3H3
InChIKeyVZJWFBVXGPFKTQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.19
Rot. Bonds6

About 1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone

1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone (PubChem CID 79600216) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone
PubChem CID79600216
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone
SMILESCC(=O)c1ccc(N(CCCO)C(C)C)cc1O
InChIInChI=1S/C14H21NO3/c1-10(2)15(7-4-8-16)12-5-6-13(11(3)17)14(18)9-12/h5-6,9-10,16,18H,4,7-8H2,1-3H3
InChIKeyVZJWFBVXGPFKTQ-UHFFFAOYSA-N
XLogP2.19
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-hydroxyethyl)-5-[3-hydroxypropyl(propan-2-yl)amino]phenol
CID 79603670
1-[2-hydroxy-4-[5-hydroxypentyl(methyl)amino]phenyl]ethanone
CID 107200376
1-[4-[ethyl(1-methoxypropan-2-yl)amino]-2-hydroxyphenyl]ethanone
CID 79600850
3-[4-(hydroxymethyl)-3-methyl-N-propan-2-ylanilino]propan-1-ol
CID 62135214
3-(4-methylsulfonyl-N-propan-2-ylanilino)propan-1-ol
CID 61145734
1-[2-hydroxy-4-[methyl(pentyl)amino]phenyl]ethanone
CID 79600754
3-(4-amino-N-propan-2-yl-3-propan-2-yloxyanilino)propan-1-ol
CID 83002102
3-(4-ethylsulfonyl-N-propan-2-ylanilino)propan-1-ol
CID 61146549
4-[3-hydroxypropyl(propan-2-yl)amino]-N,N-dimethylpyridine-2-carboxamide
CID 61147660
4-[3-hydroxypropyl(propan-2-yl)amino]-N-methylpyridine-2-carboxamide
CID 61147334
2-(1-hydroxyethyl)-5-[pentyl(propan-2-yl)amino]phenol
CID 79604182
4-(4-carbamoyl-3-methyl-N-propan-2-ylanilino)butanoic acid
CID 81273386

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone (CID 79600216) is 1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone is CC(=O)c1ccc(N(CCCO)C(C)C)cc1O.
What is the InChIKey of 1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone?
The InChIKey is VZJWFBVXGPFKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)15(7-4-8-16)12-5-6-13(11(3)17)14(18)9-12/h5-6,9-10,16,18H,4,7-8H2,1-3H3.
What are the key properties of 1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone?
1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone has a molecular weight of 251.33 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]phenyl]ethanone is sourced from PubChem (CID 79600216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).