4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile

C13H16ClN3 — CID 115313477

IUPAC4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile
SMILESCC1CC(N)CCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-9-6-11(16)4-5-17(9)12-3-2-10(8-15)13(14)7-12/h2-3,7,9,11H,4-6,16H2,1H3
InChIKeyTVVLDZHABQUXHX-UHFFFAOYSA-N
MW249.74 g/mol
LogP2.53
Rot. Bonds1

About 4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile

4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile (PubChem CID 115313477) has the molecular formula C13H16ClN3 and a molecular weight of 249.74 g/mol. Its IUPAC name is 4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile
PubChem CID115313477
Molecular FormulaC13H16ClN3
Molecular Weight249.74 g/mol
Exact Mass249.10
IUPAC Name4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile
SMILESCC1CC(N)CCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClN3/c1-9-6-11(16)4-5-17(9)12-3-2-10(8-15)13(14)7-12/h2-3,7,9,11H,4-6,16H2,1H3
InChIKeyTVVLDZHABQUXHX-UHFFFAOYSA-N
XLogP2.53
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile?
The IUPAC name of 4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile (CID 115313477) is 4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile.
What is the SMILES notation for 4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile?
The canonical SMILES for 4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile is CC1CC(N)CCN1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile?
The InChIKey is TVVLDZHABQUXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3/c1-9-6-11(16)4-5-17(9)12-3-2-10(8-15)13(14)7-12/h2-3,7,9,11H,4-6,16H2,1H3.
What are the key properties of 4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile?
4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile has a molecular weight of 249.74 g/mol, XLogP of 2.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile is sourced from PubChem (CID 115313477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).