2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile

C13H16ClN3O — CID 136574686

IUPAC2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCC(O)(CN)CC1
InChIInChI=1S/C13H16ClN3O/c14-11-3-1-2-10(8-15)12(11)17-6-4-13(18,9-16)5-7-17/h1-3,18H,4-7,9,16H2
InChIKeyMAVYQYQOXJKIII-UHFFFAOYSA-N
MW265.74 g/mol
LogP1.50
Rot. Bonds2

About 2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile

2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile (PubChem CID 136574686) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile
PubChem CID136574686
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile
SMILESN#Cc1cccc(Cl)c1N1CCC(O)(CN)CC1
InChIInChI=1S/C13H16ClN3O/c14-11-3-1-2-10(8-15)12(11)17-6-4-13(18,9-16)5-7-17/h1-3,18H,4-7,9,16H2
InChIKeyMAVYQYQOXJKIII-UHFFFAOYSA-N
XLogP1.50
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile?
The IUPAC name of 2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile (CID 136574686) is 2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile.
What is the SMILES notation for 2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile?
The canonical SMILES for 2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile is N#Cc1cccc(Cl)c1N1CCC(O)(CN)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile?
The InChIKey is MAVYQYQOXJKIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O/c14-11-3-1-2-10(8-15)12(11)17-6-4-13(18,9-16)5-7-17/h1-3,18H,4-7,9,16H2.
What are the key properties of 2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile?
2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile has a molecular weight of 265.74 g/mol, XLogP of 1.50, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-hydroxypiperidin-1-yl]-3-chlorobenzonitrile is sourced from PubChem (CID 136574686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).