4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile

C14H18ClN3 — CID 103442451

IUPAC4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile
SMILESCC1CCN(c2ccc(C#N)c(Cl)c2)C(CN)C1
InChIInChI=1S/C14H18ClN3/c1-10-4-5-18(13(6-10)9-17)12-3-2-11(8-16)14(15)7-12/h2-3,7,10,13H,4-6,9,17H2,1H3
InChIKeyLYCLOYQFPQLXHP-UHFFFAOYSA-N
MW263.77 g/mol
LogP2.78
Rot. Bonds2

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

4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile (PubChem CID 103442451) has the molecular formula C14H18ClN3 and a molecular weight of 263.77 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile
PubChem CID103442451
Molecular FormulaC14H18ClN3
Molecular Weight263.77 g/mol
Exact Mass263.12
IUPAC Name4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile
SMILESCC1CCN(c2ccc(C#N)c(Cl)c2)C(CN)C1
InChIInChI=1S/C14H18ClN3/c1-10-4-5-18(13(6-10)9-17)12-3-2-11(8-16)14(15)7-12/h2-3,7,10,13H,4-6,9,17H2,1H3
InChIKeyLYCLOYQFPQLXHP-UHFFFAOYSA-N
XLogP2.78
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile (CID 103442451) is 4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile is CC1CCN(c2ccc(C#N)c(Cl)c2)C(CN)C1.
What is the InChIKey of 4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile?
The InChIKey is LYCLOYQFPQLXHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3/c1-10-4-5-18(13(6-10)9-17)12-3-2-11(8-16)14(15)7-12/h2-3,7,10,13H,4-6,9,17H2,1H3.
What are the key properties of 4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile?
4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile has a molecular weight of 263.77 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 103442451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).