[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone

C14H20N2O3 — CID 114345026

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone
SMILESCC(N)C1CCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C14H20N2O3/c1-9(15)10-5-7-16(8-6-10)14(19)11-3-2-4-12(17)13(11)18/h2-4,9-10,17-18H,5-8,15H2,1H3
InChIKeyOYQPYPNLXNWXBV-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.30
Rot. Bonds2

About [4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone

[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone (PubChem CID 114345026) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone
PubChem CID114345026
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone
SMILESCC(N)C1CCN(C(=O)c2cccc(O)c2O)CC1
InChIInChI=1S/C14H20N2O3/c1-9(15)10-5-7-16(8-6-10)14(19)11-3-2-4-12(17)13(11)18/h2-4,9-10,17-18H,5-8,15H2,1H3
InChIKeyOYQPYPNLXNWXBV-UHFFFAOYSA-N
XLogP1.30
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

[4-(1-aminoethyl)piperidin-1-yl]-(2-hydroxy-3-methoxyphenyl)methanone
CID 63597089
[3-(1-aminoethyl)pyrrolidin-1-yl]-(2-hydroxy-3-methylphenyl)methanone
CID 113360696
[4-(1-aminoethyl)piperidin-1-yl]-(4-hydroxy-2-methylphenyl)methanone
CID 107672038
(4-tert-butylpiperidin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344264
[4-(1-aminoethyl)piperidin-1-yl]-(2-chloro-5-hydroxyphenyl)methanone
CID 106502596
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 98523636
[4-[(1R)-1-aminoethyl]piperidin-1-yl]-[2-(difluoromethylsulfanyl)phenyl]methanone
CID 166307242
(2,3-dihydroxyphenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 114344142
[4-(1-aminoethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 63595679
(4-butan-2-ylpiperazin-1-yl)-(2,3-dihydroxyphenyl)methanone
CID 114344300
methyl 1-(2,3-dihydroxybenzoyl)piperidine-4-carboxylate
CID 114343728
[4-(1-aminoethyl)piperidin-1-yl]-(4-bromo-2-methylphenyl)methanone;hydrochloride
CID 119518483

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone (CID 114345026) is [4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone is CC(N)C1CCN(C(=O)c2cccc(O)c2O)CC1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone?
The InChIKey is OYQPYPNLXNWXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(15)10-5-7-16(8-6-10)14(19)11-3-2-4-12(17)13(11)18/h2-4,9-10,17-18H,5-8,15H2,1H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone?
[4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone has a molecular weight of 264.32 g/mol, XLogP of 1.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-(2,3-dihydroxyphenyl)methanone is sourced from PubChem (CID 114345026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).