2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile

C15H21N3S — CID 114961605

IUPAC2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(N2CCC(C)C(CN)C2)c1C#N
InChIInChI=1S/C15H21N3S/c1-11-6-7-18(10-12(11)8-16)14-4-3-5-15(19-2)13(14)9-17/h3-5,11-12H,6-8,10,16H2,1-2H3
InChIKeyPCKYORHVGYMFAK-UHFFFAOYSA-N
MW275.42 g/mol
LogP2.70
Rot. Bonds3

About 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile

2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile (PubChem CID 114961605) has the molecular formula C15H21N3S and a molecular weight of 275.42 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile
PubChem CID114961605
Molecular FormulaC15H21N3S
Molecular Weight275.42 g/mol
Exact Mass275.15
IUPAC Name2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile
SMILESCSc1cccc(N2CCC(C)C(CN)C2)c1C#N
InChIInChI=1S/C15H21N3S/c1-11-6-7-18(10-12(11)8-16)14-4-3-5-15(19-2)13(14)9-17/h3-5,11-12H,6-8,10,16H2,1-2H3
InChIKeyPCKYORHVGYMFAK-UHFFFAOYSA-N
XLogP2.70
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile?
The IUPAC name of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile (CID 114961605) is 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile.
What is the SMILES notation for 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile?
The canonical SMILES for 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile is CSc1cccc(N2CCC(C)C(CN)C2)c1C#N.
What is the InChIKey of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile?
The InChIKey is PCKYORHVGYMFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3S/c1-11-6-7-18(10-12(11)8-16)14-4-3-5-15(19-2)13(14)9-17/h3-5,11-12H,6-8,10,16H2,1-2H3.
What are the key properties of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile?
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile has a molecular weight of 275.42 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-6-methylsulfanylbenzonitrile is sourced from PubChem (CID 114961605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).