(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone

C13H18N2O3 — CID 107727567

IUPAC(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone
SMILESCC1CN(C(=O)c2ccc(O)c(O)c2)CCC1N
InChIInChI=1S/C13H18N2O3/c1-8-7-15(5-4-10(8)14)13(18)9-2-3-11(16)12(17)6-9/h2-3,6,8,10,16-17H,4-5,7,14H2,1H3
InChIKeyVPVAGKXSSTZYEE-UHFFFAOYSA-N
MW250.30 g/mol
LogP0.91
Rot. Bonds1

About (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone

(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone (PubChem CID 107727567) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone.

Molecular Properties

Compound Name(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone
PubChem CID107727567
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone
SMILESCC1CN(C(=O)c2ccc(O)c(O)c2)CCC1N
InChIInChI=1S/C13H18N2O3/c1-8-7-15(5-4-10(8)14)13(18)9-2-3-11(16)12(17)6-9/h2-3,6,8,10,16-17H,4-5,7,14H2,1H3
InChIKeyVPVAGKXSSTZYEE-UHFFFAOYSA-N
XLogP0.91
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.91
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-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone
CID 79879858
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512
(4-amino-3-methylpiperidin-1-yl)-(4-tert-butylphenyl)methanone;hydrochloride
CID 119592537
(4-amino-3-methylpiperidin-1-yl)-(1,3-benzodioxol-5-yl)methanone;hydrochloride
CID 119592466
(4-amino-3-methylpiperidin-1-yl)-(3-iodophenyl)methanone
CID 79879651
4-(4-amino-3-methylpiperidine-1-carbonyl)-1-methylpyridin-2-one
CID 113263748
(3-amino-4-methylpiperidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 107672067
6-(4-amino-3-methylpiperidine-1-carbonyl)-1,3-dihydroindol-2-one
CID 102711641
(3,4-dimethylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 104629925
(4-amino-3-methylpiperidin-1-yl)-(4-nitrophenyl)methanone;hydrochloride
CID 119592233
(3,4-dihydroxyphenyl)-(3-ethylpyrrolidin-1-yl)methanone
CID 103957455
1-(3,4-dihydroxybenzoyl)piperidine-3-carboxylic acid
CID 107727974

Frequently Asked Questions

What is the IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone?
The IUPAC name of (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone (CID 107727567) is (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone.
What is the SMILES notation for (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone?
The canonical SMILES for (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone is CC1CN(C(=O)c2ccc(O)c(O)c2)CCC1N.
What is the InChIKey of (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone?
The InChIKey is VPVAGKXSSTZYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-8-7-15(5-4-10(8)14)13(18)9-2-3-11(16)12(17)6-9/h2-3,6,8,10,16-17H,4-5,7,14H2,1H3.
What are the key properties of (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone?
(4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone has a molecular weight of 250.30 g/mol, XLogP of 0.91, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3-methylpiperidin-1-yl)-(3,4-dihydroxyphenyl)methanone is sourced from PubChem (CID 107727567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).