4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile

C16H23N3 — CID 79122853

IUPAC4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile
SMILESCNC1CCC(N(C)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H23N3/c1-18-15-7-9-16(10-8-15)19(2)12-14-5-3-13(11-17)4-6-14/h3-6,15-16,18H,7-10,12H2,1-2H3
InChIKeyNYVQRCJRQHWDFI-UHFFFAOYSA-N
MW257.38 g/mol
LogP2.52
Rot. Bonds4

About 4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile

4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile (PubChem CID 79122853) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile
PubChem CID79122853
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile
SMILESCNC1CCC(N(C)Cc2ccc(C#N)cc2)CC1
InChIInChI=1S/C16H23N3/c1-18-15-7-9-16(10-8-15)19(2)12-14-5-3-13(11-17)4-6-14/h3-6,15-16,18H,7-10,12H2,1-2H3
InChIKeyNYVQRCJRQHWDFI-UHFFFAOYSA-N
XLogP2.52
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile (CID 79122853) is 4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile is CNC1CCC(N(C)Cc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile?
The InChIKey is NYVQRCJRQHWDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-18-15-7-9-16(10-8-15)19(2)12-14-5-3-13(11-17)4-6-14/h3-6,15-16,18H,7-10,12H2,1-2H3.
What are the key properties of 4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile?
4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile has a molecular weight of 257.38 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[4-(methylamino)cyclohexyl]amino]methyl]benzonitrile is sourced from PubChem (CID 79122853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).