3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile

C16H20N4 — CID 63223887

IUPAC3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile
SMILESCNc1nc2ccccc2cc1CN(C)C(C)CC#N
InChIInChI=1S/C16H20N4/c1-12(8-9-17)20(3)11-14-10-13-6-4-5-7-15(13)19-16(14)18-2/h4-7,10,12H,8,11H2,1-3H3,(H,18,19)
InChIKeyPMVNIQRVRPAEKF-UHFFFAOYSA-N
MW268.36 g/mol
LogP3.01
Rot. Bonds5

About 3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile

3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile (PubChem CID 63223887) has the molecular formula C16H20N4 and a molecular weight of 268.36 g/mol. Its IUPAC name is 3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile.

Molecular Properties

Compound Name3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile
PubChem CID63223887
Molecular FormulaC16H20N4
Molecular Weight268.36 g/mol
Exact Mass268.17
IUPAC Name3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile
SMILESCNc1nc2ccccc2cc1CN(C)C(C)CC#N
InChIInChI=1S/C16H20N4/c1-12(8-9-17)20(3)11-14-10-13-6-4-5-7-15(13)19-16(14)18-2/h4-7,10,12H,8,11H2,1-3H3,(H,18,19)
InChIKeyPMVNIQRVRPAEKF-UHFFFAOYSA-N
XLogP3.01
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile?
The IUPAC name of 3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile (CID 63223887) is 3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile.
What is the SMILES notation for 3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile?
The canonical SMILES for 3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile is CNc1nc2ccccc2cc1CN(C)C(C)CC#N.
What is the InChIKey of 3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile?
The InChIKey is PMVNIQRVRPAEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4/c1-12(8-9-17)20(3)11-14-10-13-6-4-5-7-15(13)19-16(14)18-2/h4-7,10,12H,8,11H2,1-3H3,(H,18,19).
What are the key properties of 3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile?
3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile has a molecular weight of 268.36 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[[2-(methylamino)quinolin-3-yl]methyl]amino]butanenitrile is sourced from PubChem (CID 63223887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).