2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine

C14H23NO3 — CID 175319650

IUPAC2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine
SMILESCC(C(=O)O)c1ccc(O)cc1.CCCCCN
InChIInChI=1S/C9H10O3.C5H13N/c1-6(9(11)12)7-2-4-8(10)5-3-7;1-2-3-4-5-6/h2-6,10H,1H3,(H,11,12);2-6H2,1H3
InChIKeyLSUABMBHIKZUDG-UHFFFAOYSA-N
MW253.34 g/mol
LogP2.72
Rot. Bonds5

About 2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine

2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine (PubChem CID 175319650) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine
PubChem CID175319650
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine
SMILESCC(C(=O)O)c1ccc(O)cc1.CCCCCN
InChIInChI=1S/C9H10O3.C5H13N/c1-6(9(11)12)7-2-4-8(10)5-3-7;1-2-3-4-5-6/h2-6,10H,1H3,(H,11,12);2-6H2,1H3
InChIKeyLSUABMBHIKZUDG-UHFFFAOYSA-N
XLogP2.72
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
(2R)-2-(4-hydroxyphenyl)propanoic acid;(1S)-1-phenylethanamine
CID 162087543
hexadecan-1-amine;phenol
CID 175347138
(2S)-2,6-diaminohexanoic acid;2-phenylpropanoic acid
CID 175701215
decan-1-amine;2-hydroxypropanoic acid
CID 88700123
2-[4-(3-aminopropylsulfanylmethyl)phenyl]propanoic acid
CID 105345242
2-(4-propylphenyl)propanoic acid
CID 14880971
4-[1-(4-hydroxyphenyl)propyl]phenol;undecane
CID 174905836
2-[4-(2-methylundecoxy)phenyl]propanoic acid
CID 58795117
2-(3-hydroxy-5-pentylphenyl)propanoic acid
CID 66645368
3-ethoxy-2-(4-hydroxyphenyl)-3-oxopropanoic acid
CID 140981315
butan-1-amine;nickel;phenol
CID 174463369

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine?
The IUPAC name of 2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine (CID 175319650) is 2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine.
What is the SMILES notation for 2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine?
The canonical SMILES for 2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine is CC(C(=O)O)c1ccc(O)cc1.CCCCCN.
What is the InChIKey of 2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine?
The InChIKey is LSUABMBHIKZUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C5H13N/c1-6(9(11)12)7-2-4-8(10)5-3-7;1-2-3-4-5-6/h2-6,10H,1H3,(H,11,12);2-6H2,1H3.
What are the key properties of 2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine?
2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine has a molecular weight of 253.34 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)propanoic acid;pentan-1-amine is sourced from PubChem (CID 175319650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).