5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one

C14H21NO3 — CID 152713864

IUPAC5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one
SMILESCC(=O)CCCc1ccc(C(N)(O)C(C)O)cc1
InChIInChI=1S/C14H21NO3/c1-10(16)4-3-5-12-6-8-13(9-7-12)14(15,18)11(2)17/h6-9,11,17-18H,3-5,15H2,1-2H3
InChIKeyZUEJLLMYYYBOCJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.08
Rot. Bonds6

About 5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one

5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one (PubChem CID 152713864) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one.

Molecular Properties

Compound Name5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one
PubChem CID152713864
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one
SMILESCC(=O)CCCc1ccc(C(N)(O)C(C)O)cc1
InChIInChI=1S/C14H21NO3/c1-10(16)4-3-5-12-6-8-13(9-7-12)14(15,18)11(2)17/h6-9,11,17-18H,3-5,15H2,1-2H3
InChIKeyZUEJLLMYYYBOCJ-UHFFFAOYSA-N
XLogP1.08
TPSA83.55 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 ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-butylphenyl)pentan-2-one;ethane
CID 143473141
methane;5-(4-methylphenyl)pentan-2-one
CID 159376155
5-phenylpentan-2-one
CID 16701
4-(4-tert-butylphenyl)butanamide
CID 20619639
5-[4-(ethylamino)phenyl]pentan-2-one
CID 71063356
N,N-dimethyl-4-(4-oxopentyl)benzamide
CID 10988164
5-[5-(2-hydroxypropanoyl)furan-2-yl]pentan-2-one
CID 175639852
5-[4-[bis(2-chloroethyl)amino]phenyl]pentan-2-one;ethane
CID 144702988
5-methylhexan-2-one;4-phenylbutanamide
CID 166139456
4-[4-(4-oxopentyl)phenyl]butylcarbamic acid
CID 91326870
ethane;5-naphthalen-2-ylpentan-2-one
CID 177221326
ethane;4-(4-ethylphenyl)butanamide
CID 142203218

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one?
The IUPAC name of 5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one (CID 152713864) is 5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one.
What is the SMILES notation for 5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one?
The canonical SMILES for 5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one is CC(=O)CCCc1ccc(C(N)(O)C(C)O)cc1.
What is the InChIKey of 5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one?
The InChIKey is ZUEJLLMYYYBOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(16)4-3-5-12-6-8-13(9-7-12)14(15,18)11(2)17/h6-9,11,17-18H,3-5,15H2,1-2H3.
What are the key properties of 5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one?
5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one has a molecular weight of 251.33 g/mol, XLogP of 1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-amino-1,2-dihydroxypropyl)phenyl]pentan-2-one is sourced from PubChem (CID 152713864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).