1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol

C13H21NO3 — CID 171872717

IUPAC1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol
SMILESCC(C)c1ccc(N)c(C(O)C(O)CCO)c1
InChIInChI=1S/C13H21NO3/c1-8(2)9-3-4-11(14)10(7-9)13(17)12(16)5-6-15/h3-4,7-8,12-13,15-17H,5-6,14H2,1-2H3
InChIKeyCCOJFNXBYBYWRJ-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.17
Rot. Bonds5

About 1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol

1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol (PubChem CID 171872717) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol
PubChem CID171872717
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol
SMILESCC(C)c1ccc(N)c(C(O)C(O)CCO)c1
InChIInChI=1S/C13H21NO3/c1-8(2)9-3-4-11(14)10(7-9)13(17)12(16)5-6-15/h3-4,7-8,12-13,15-17H,5-6,14H2,1-2H3
InChIKeyCCOJFNXBYBYWRJ-UHFFFAOYSA-N
XLogP1.17
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-amino-5-propan-2-ylphenyl)-3,4-dihydroxybutyl]acetamide
CID 171883466
1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
CID 171872682
ethyl 3-(2-amino-5-propan-2-ylphenyl)-2,3-dihydroxypropanoate
CID 171866516
1-(2-amino-4-methylphenyl)butane-1,2,4-triol
CID 171872034
1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol
CID 171872317
1-[2-amino-5-[1-[4-amino-3-(1-hydroxy-2-methylpentyl)phenyl]-2-methylpentyl]phenyl]-2-methylpentan-1-ol
CID 89000820
1-(5,6-diamino-2-methyl-3-pyridinyl)butane-1,2,4-triol
CID 171872435
1-(3-amino-4-fluorophenyl)butane-1,2,4-triol
CID 171872014
1-(2,5-diaminophenyl)propane-1,2-diol
CID 142719749
(3R)-3-amino-3-(4-aminophenyl)propan-1-ol
CID 25417365
1-(2-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873792
(3S)-3-amino-3-(3-propan-2-ylphenyl)propan-1-ol;hydrochloride
CID 171231623

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol?
The IUPAC name of 1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol (CID 171872717) is 1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol is CC(C)c1ccc(N)c(C(O)C(O)CCO)c1.
What is the InChIKey of 1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol?
The InChIKey is CCOJFNXBYBYWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(2)9-3-4-11(14)10(7-9)13(17)12(16)5-6-15/h3-4,7-8,12-13,15-17H,5-6,14H2,1-2H3.
What are the key properties of 1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol?
1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol has a molecular weight of 239.31 g/mol, XLogP of 1.17, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol is sourced from PubChem (CID 171872717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).