1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol

C13H20N2O3 — CID 75631751

IUPAC1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol
SMILESNc1cccc(CN2CC(O)C(O)C(CO)C2)c1
InChIInChI=1S/C13H20N2O3/c14-11-3-1-2-9(4-11)5-15-6-10(8-16)13(18)12(17)7-15/h1-4,10,12-13,16-18H,5-8,14H2
InChIKeyHUOBSGRLJCEUNZ-UHFFFAOYSA-N
MW252.31 g/mol
LogP-0.59
Rot. Bonds3

About 1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol

1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol (PubChem CID 75631751) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol
PubChem CID75631751
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol
SMILESNc1cccc(CN2CC(O)C(O)C(CO)C2)c1
InChIInChI=1S/C13H20N2O3/c14-11-3-1-2-9(4-11)5-15-6-10(8-16)13(18)12(17)7-15/h1-4,10,12-13,16-18H,5-8,14H2
InChIKeyHUOBSGRLJCEUNZ-UHFFFAOYSA-N
XLogP-0.59
TPSA89.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 5-0.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,5R)-5-(hydroxymethyl)-1-[(3-nitrophenyl)methyl]piperidine-3,4-diol
CID 51357315
(3S,4S,5S)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
CID 70297572
(3R,4R,5R)-1-benzyl-5-(hydroxymethyl)piperidine-3,4-diol;N-phenylaniline
CID 70294835
(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidine-3,4-diol
CID 67508584
(3R,4R,5R)-1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol
CID 67510634
(3R,4R)-1-benzyl-4-(hydroxymethyl)pyrrolidin-3-ol
CID 11579361
3-(3,6-diazabicyclo[3.1.1]heptan-3-ylmethyl)aniline
CID 84777497
3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)aniline
CID 84777949
3-[(3-tert-butylazetidin-1-yl)methyl]aniline
CID 79689119
(3R,4R,5R)-5-(hydroxymethyl)-1-[(4-nitrophenyl)methyl]piperidine-3,4-diol
CID 67509941
1-benzylazepane-3,4,5,6-tetrol
CID 18417354
(3S,4R,5R,6S)-1-benzylazepane-3,4,5,6-tetrol
CID 10824756

Frequently Asked Questions

What is the IUPAC name of 1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol?
The IUPAC name of 1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol (CID 75631751) is 1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol.
What is the SMILES notation for 1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol?
The canonical SMILES for 1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol is Nc1cccc(CN2CC(O)C(O)C(CO)C2)c1.
What is the InChIKey of 1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol?
The InChIKey is HUOBSGRLJCEUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c14-11-3-1-2-9(4-11)5-15-6-10(8-16)13(18)12(17)7-15/h1-4,10,12-13,16-18H,5-8,14H2.
What are the key properties of 1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol?
1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol has a molecular weight of 252.31 g/mol, XLogP of -0.59, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-aminophenyl)methyl]-5-(hydroxymethyl)piperidine-3,4-diol is sourced from PubChem (CID 75631751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).